PubChemLite - 4-chloro-2-mercapto-5-methyl-n-(9-methylthieno[2,3-d]1,2,4-triazolo[4,3-c]pyrimidin-3-yl)benzenesulfonamide (C15H14ClN5O2S3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NN=C3N2C=NC4C3C(=CS4)C

InChI

InChI=1S/C15H14ClN5O2S3/c1-7-3-11(10(24)4-9(7)16)26(22,23)20-15-19-18-13-12-8(2)5-25-14(12)17-6-21(13)15/h3-6,12,14,24H,1-2H3,(H,19,20)

InChIKey

PMHMHXCOTGJBDI-UHFFFAOYSA-N

Compound name

4-chloro-5-methyl-N-(12-methyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,11-tetraen-5-yl)-2-sulfanylbenzenesulfonamide

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]+	428.00710	195.0
[M+Na]+	449.98904	209.0
[M-H]-	425.99254	199.5
[M+NH4]+	445.03364	208.1
[M+K]+	465.96298	201.3
[M+H-H2O]+	409.99708	191.8
[M+HCOO]-	471.99802	194.5
[M+CH3COO]-	486.01367	204.4
[M+Na-2H]-	447.97449	195.1
[M]+	426.99927	202.4
[M]-	427.00037	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.00710

195.0

[M+Na]+

449.98904

209.0

[M-H]-

425.99254

199.5

[M+NH4]+

445.03364

208.1

[M+K]+

465.96298

201.3

[M+H-H2O]+

409.99708

191.8

[M+HCOO]-

471.99802

194.5

[M+CH3COO]-

486.01367

204.4

[M+Na-2H]-

447.97449

195.1

[M]+

426.99927

202.4

[M]-

427.00037

202.4

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

4-chloro-2-mercapto-5-methyl-n-(9-methylthieno[2,3-d]1,2,4-triazolo[4,3-c]pyrimidin-3-yl)benzenesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe