PubChemLite - 2-({[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}thio)-n-(3-amino-1h-1,2,4-triazol-5-yl)-4-chloro-5-methylbenzenesulfonamide (C15H19ClN10O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1Cl)SCC2=NC(=NC(=N2)N(C)C)N)S(=O)(=O)NC3=NNC(=N3)N

InChI

InChI=1S/C15H19ClN10O2S2/c1-7-4-10(30(27,28)25-14-21-13(18)23-24-14)9(5-8(7)16)29-6-11-19-12(17)22-15(20-11)26(2)3/h4-5H,6H2,1-3H3,(H2,17,19,20,22)(H4,18,21,23,24,25)

InChIKey

TXQRDYWVGVCYIL-UHFFFAOYSA-N

Compound name

2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-5-methylbenzenesulfonamide

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]+	471.08952	201.9
[M+Na]+	493.07146	211.9
[M-H]-	469.07496	205.3
[M+NH4]+	488.11606	204.8
[M+K]+	509.04540	202.8
[M+H-H2O]+	453.07950	193.8
[M+HCOO]-	515.08044	206.5
[M+CH3COO]-	529.09609	239.0
[M+Na-2H]-	491.05691	203.1
[M]+	470.08169	205.1
[M]-	470.08279	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.08952

201.9

[M+Na]+

493.07146

211.9

[M-H]-

469.07496

205.3

[M+NH4]+

488.11606

204.8

[M+K]+

509.04540

202.8

[M+H-H2O]+

453.07950

193.8

[M+HCOO]-

515.08044

206.5

[M+CH3COO]-

529.09609

239.0

[M+Na-2H]-

491.05691

203.1

[M]+

470.08169

205.1

[M]-

470.08279

205.1

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

2-({[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}thio)-n-(3-amino-1h-1,2,4-triazol-5-yl)-4-chloro-5-methylbenzenesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe