PubChemLite - Nsc686782 (C18H17ClN6O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1C)N3C(=N2)N=C(N=C3NS(=O)(=O)C4=C(C=C(C(=C4)C)Cl)S)N

InChI

InChI=1S/C18H17ClN6O2S2/c1-8-4-12-13(5-9(8)2)25-17(21-12)22-16(20)23-18(25)24-29(26,27)15-6-10(3)11(19)7-14(15)28/h4-7,28H,1-3H3,(H3,20,21,22,23,24)

InChIKey

CHHJWCWSVLKSCC-UHFFFAOYSA-N

Compound name

N-(2-amino-7,8-dimethyl-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-4-chloro-5-methyl-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]+	449.06158	204.0
[M+Na]+	471.04352	218.7
[M-H]-	447.04702	208.9
[M+NH4]+	466.08812	213.9
[M+K]+	487.01746	209.6
[M+H-H2O]+	431.05156	197.7
[M+HCOO]-	493.05250	209.0
[M+CH3COO]-	507.06815	213.3
[M+Na-2H]-	469.02897	206.4
[M]+	448.05375	213.2
[M]-	448.05485	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.06158

204.0

[M+Na]+

471.04352

218.7

[M-H]-

447.04702

208.9

[M+NH4]+

466.08812

213.9

[M+K]+

487.01746

209.6

[M+H-H2O]+

431.05156

197.7

[M+HCOO]-

493.05250

209.0

[M+CH3COO]-

507.06815

213.3

[M+Na-2H]-

469.02897

206.4

[M]+

448.05375

213.2

[M]-

448.05485

213.2

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

Nsc686782

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe