PubChemLite - [1]benzothieno[2,3-d]pyrimidin-4-amine, n-[4-[5-(4-bromophenyl)-4,5-dihydro-1-phenyl-1h-pyrazol-3-yl]phenyl]-5,6,7,8-tetrahydro-2-methyl- (C32H28BrN5S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=C2C3=C(CCCC3)SC2=N1)NC4=CC=C(C=C4)C5=NN(C(C5)C6=CC=C(C=C6)Br)C7=CC=CC=C7

InChI

InChI=1S/C32H28BrN5S/c1-20-34-31(30-26-9-5-6-10-29(26)39-32(30)35-20)36-24-17-13-21(14-18-24)27-19-28(22-11-15-23(33)16-12-22)38(37-27)25-7-3-2-4-8-25/h2-4,7-8,11-18,28H,5-6,9-10,19H2,1H3,(H,34,35,36)

InChIKey

PUJZJXRWJYPMIM-UHFFFAOYSA-N

Compound name

N-[4-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	594.13218	227.1
[M+Na]+	616.11412	237.9
[M-H]-	592.11762	241.8
[M+NH4]+	611.15872	234.7
[M+K]+	632.08806	223.4
[M+H-H2O]+	576.12216	223.8
[M+HCOO]-	638.12310	237.1
[M+CH3COO]-	652.13875	235.5
[M+Na-2H]-	614.09957	225.3
[M]+	593.12435	245.4
[M]-	593.12545	245.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.13218

227.1

[M+Na]+

616.11412

237.9

[M-H]-

592.11762

241.8

[M+NH4]+

611.15872

234.7

[M+K]+

632.08806

223.4

[M+H-H2O]+

576.12216

223.8

[M+HCOO]-

638.12310

237.1

[M+CH3COO]-

652.13875

235.5

[M+Na-2H]-

614.09957

225.3

[M]+

593.12435

245.4

[M]-

593.12545

245.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

[1]benzothieno[2,3-d]pyrimidin-4-amine, n-[4-[5-(4-bromophenyl)-4,5-dihydro-1-phenyl-1h-pyrazol-3-yl]phenyl]-5,6,7,8-tetrahydro-2-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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