PubChemLite - 4-(4-((2-bromophenyl)(3-methylthiophen-2-yl)methyl)piperazin-1-yl)-1-phenyl-1h-pyrazolo[3,4-d]pyrimidine (C27H25BrN6S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC=C1)C(C2=CC=CC=C2Br)N3CCN(CC3)C4=NC=NC5=C4C=NN5C6=CC=CC=C6

InChI

InChI=1S/C27H25BrN6S/c1-19-11-16-35-25(19)24(21-9-5-6-10-23(21)28)32-12-14-33(15-13-32)26-22-17-31-34(27(22)30-18-29-26)20-7-3-2-4-8-20/h2-11,16-18,24H,12-15H2,1H3

InChIKey

RBAOEFGCRCKOOF-UHFFFAOYSA-N

Compound name

4-[4-[(2-bromophenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[3,4-d]pyrimidine

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]+	545.11178	210.4
[M+Na]+	567.09372	221.8
[M-H]-	543.09722	222.6
[M+NH4]+	562.13832	217.0
[M+K]+	583.06766	207.9
[M+H-H2O]+	527.10176	207.4
[M+HCOO]-	589.10270	218.6
[M+CH3COO]-	603.11835	219.4
[M+Na-2H]-	565.07917	208.1
[M]+	544.10395	228.9
[M]-	544.10505	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.11178

210.4

[M+Na]+

567.09372

221.8

[M-H]-

543.09722

222.6

[M+NH4]+

562.13832

217.0

[M+K]+

583.06766

207.9

[M+H-H2O]+

527.10176

207.4

[M+HCOO]-

589.10270

218.6

[M+CH3COO]-

603.11835

219.4

[M+Na-2H]-

565.07917

208.1

[M]+

544.10395

228.9

[M]-

544.10505

228.9

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

4-(4-((2-bromophenyl)(3-methylthiophen-2-yl)methyl)piperazin-1-yl)-1-phenyl-1h-pyrazolo[3,4-d]pyrimidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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