PubChemLite - Chembl455987 (C24H24N6O2S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CC2=CC(=NC(=N2)N)C3CCN(CC3)C(=O)C4=CC5=NSN=C5C=C4

InChI

InChI=1S/C24H24N6O2S/c1-32-19-5-2-15(3-6-19)12-18-14-21(27-24(25)26-18)16-8-10-30(11-9-16)23(31)17-4-7-20-22(13-17)29-33-28-20/h2-7,13-14,16H,8-12H2,1H3,(H2,25,26,27)

InChIKey

ZGUPSBLCRAXDSK-UHFFFAOYSA-N

Compound name

[4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(2,1,3-benzothiadiazol-5-yl)methanone

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]+	461.17543	208.3
[M+Na]+	483.15737	216.2
[M-H]-	459.16087	215.3
[M+NH4]+	478.20197	212.3
[M+K]+	499.13131	207.9
[M+H-H2O]+	443.16541	196.3
[M+HCOO]-	505.16635	218.2
[M+CH3COO]-	519.18200	215.0
[M+Na-2H]-	481.14282	207.4
[M]+	460.16760	208.9
[M]-	460.16870	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.17543

208.3

[M+Na]+

483.15737

216.2

[M-H]-

459.16087

215.3

[M+NH4]+

478.20197

212.3

[M+K]+

499.13131

207.9

[M+H-H2O]+

443.16541

196.3

[M+HCOO]-

505.16635

218.2

[M+CH3COO]-

519.18200

215.0

[M+Na-2H]-

481.14282

207.4

[M]+

460.16760

208.9

[M]-

460.16870

208.9

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

Chembl455987

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe