PubChemLite - Chembl5439006 (C23H17N7O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H17N7O2S/c24-13-2-3-17-8-11-20-18(15-17)4-1-5-21(20)33(31,32)30-22(26)28-23(29-30)27-19-9-6-16(7-10-19)12-14-25/h1-11,15H,12H2,(H3,26,27,28,29)/b3-2+

InChIKey

MJGPCBPRDRHCGD-NSCUHMNNSA-N

Compound name

(E)-3-[5-[[5-amino-3-[4-(cyanomethyl)anilino]-1,2,4-triazol-1-yl]sulfonyl]naphthalen-2-yl]prop-2-enenitrile

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]+	456.12374	222.3
[M+Na]+	478.10568	232.4
[M-H]-	454.10918	224.4
[M+NH4]+	473.15028	225.6
[M+K]+	494.07962	223.6
[M+H-H2O]+	438.11372	203.0
[M+HCOO]-	500.11466	227.8
[M+CH3COO]-	514.13031	224.3
[M+Na-2H]-	476.09113	219.8
[M]+	455.11591	214.7
[M]-	455.11701	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.12374

222.3

[M+Na]+

478.10568

232.4

[M-H]-

454.10918

224.4

[M+NH4]+

473.15028

225.6

[M+K]+

494.07962

223.6

[M+H-H2O]+

438.11372

203.0

[M+HCOO]-

500.11466

227.8

[M+CH3COO]-

514.13031

224.3

[M+Na-2H]-

476.09113

219.8

[M]+

455.11591

214.7

[M]-

455.11701

214.7

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

Chembl5439006

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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