PubChemLite - Chembl102996 (C19H21N7O4S)

Structural Information

Molecular Formula

SMILES

CCC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)NCC3=CC=C(C=C3)S(=O)(=O)N)[N+](=O)[O-]

InChI

InChI=1S/C19H21N7O4S/c1-2-14-17(18(20)25-19(21)24-14)12-5-8-15(16(9-12)26(27)28)23-10-11-3-6-13(7-4-11)31(22,29)30/h3-9,23H,2,10H2,1H3,(H2,22,29,30)(H4,20,21,24,25)

InChIKey

WZYKLQAQVKMEFW-UHFFFAOYSA-N

Compound name

4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzenesulfonamide

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]+	444.14485	196.8
[M+Na]+	466.12679	201.7
[M-H]-	442.13029	203.1
[M+NH4]+	461.17139	200.6
[M+K]+	482.10073	190.8
[M+H-H2O]+	426.13483	190.2
[M+HCOO]-	488.13577	214.7
[M+CH3COO]-	502.15142	232.2
[M+Na-2H]-	464.11224	202.9
[M]+	443.13702	193.3
[M]-	443.13812	193.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.14485

196.8

[M+Na]+

466.12679

201.7

[M-H]-

442.13029

203.1

[M+NH4]+

461.17139

200.6

[M+K]+

482.10073

190.8

[M+H-H2O]+

426.13483

190.2

[M+HCOO]-

488.13577

214.7

[M+CH3COO]-

502.15142

232.2

[M+Na-2H]-

464.11224

202.9

[M]+

443.13702

193.3

[M]-

443.13812

193.3

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

Chembl102996

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe