PubChemLite - Nsc686779 (C15H12ClN5O2S3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NN=C3N2C=NC4=C3C(=CS4)C

InChI

InChI=1S/C15H12ClN5O2S3/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/h3-6,24H,1-2H3,(H,19,20)

InChIKey

LWCSJMGLMUXLOK-UHFFFAOYSA-N

Compound name

4-chloro-5-methyl-N-(12-methyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-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]+	425.99144	195.1
[M+Na]+	447.97338	212.1
[M-H]-	423.97688	201.1
[M+NH4]+	443.01798	208.7
[M+K]+	463.94732	203.6
[M+H-H2O]+	407.98142	191.8
[M+HCOO]-	469.98236	198.5
[M+CH3COO]-	483.99801	205.9
[M+Na-2H]-	445.95883	197.2
[M]+	424.98361	206.2
[M]-	424.98471	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.99144

195.1

[M+Na]+

447.97338

212.1

[M-H]-

423.97688

201.1

[M+NH4]+

443.01798

208.7

[M+K]+

463.94732

203.6

[M+H-H2O]+

407.98142

191.8

[M+HCOO]-

469.98236

198.5

[M+CH3COO]-

483.99801

205.9

[M+Na-2H]-

445.95883

197.2

[M]+

424.98361

206.2

[M]-

424.98471

206.2

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

Nsc686779

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe