PubChemLite - Schembl25762334 (C22H17N7O2S)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C(C=C2)CC#N)C(=C1)S(=O)(=O)N3C(=NC(=N3)NC4=CC=C(C=C4)CC#N)N

InChI

InChI=1S/C22H17N7O2S/c23-12-10-15-5-8-18(9-6-15)26-22-27-21(25)29(28-22)32(30,31)20-3-1-2-17-7-4-16(11-13-24)14-19(17)20/h1-9,14H,10-11H2,(H3,25,26,27,28)

InChIKey

BZBARJOGSCJCCZ-UHFFFAOYSA-N

Compound name

2-[4-[[5-amino-1-[7-(cyanomethyl)naphthalen-1-yl]sulfonyl-1,2,4-triazol-3-yl]amino]phenyl]acetonitrile

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]+	444.12374	217.7
[M+Na]+	466.10568	227.9
[M-H]-	442.10918	219.9
[M+NH4]+	461.15028	221.4
[M+K]+	482.07962	219.7
[M+H-H2O]+	426.11372	198.6
[M+HCOO]-	488.11466	223.4
[M+CH3COO]-	502.13031	220.1
[M+Na-2H]-	464.09113	215.7
[M]+	443.11591	210.5
[M]-	443.11701	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.12374

217.7

[M+Na]+

466.10568

227.9

[M-H]-

442.10918

219.9

[M+NH4]+

461.15028

221.4

[M+K]+

482.07962

219.7

[M+H-H2O]+

426.11372

198.6

[M+HCOO]-

488.11466

223.4

[M+CH3COO]-

502.13031

220.1

[M+Na-2H]-

464.09113

215.7

[M]+

443.11591

210.5

[M]-

443.11701

210.5

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

Schembl25762334

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe