PubChemLite - Schembl25293378 (C22H15N7O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H15N7O2S/c23-12-2-3-15-6-9-18(10-7-15)26-22-27-21(25)29(28-22)32(30,31)20-5-1-4-17-13-16(14-24)8-11-19(17)20/h1-11,13H,(H3,25,26,27,28)/b3-2+

InChIKey

VZUAFRDROKEJCJ-NSCUHMNNSA-N

Compound name

5-[[5-amino-3-[4-[(E)-2-cyanoethenyl]anilino]-1,2,4-triazol-1-yl]sulfonyl]naphthalene-2-carbonitrile

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]+	442.10808	220.1
[M+Na]+	464.09002	230.5
[M-H]-	440.09352	222.3
[M+NH4]+	459.13462	223.8
[M+K]+	480.06396	221.8
[M+H-H2O]+	424.09806	200.9
[M+HCOO]-	486.09900	225.8
[M+CH3COO]-	500.11465	222.3
[M+Na-2H]-	462.07547	217.8
[M]+	441.10025	212.3
[M]-	441.10135	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.10808

220.1

[M+Na]+

464.09002

230.5

[M-H]-

440.09352

222.3

[M+NH4]+

459.13462

223.8

[M+K]+

480.06396

221.8

[M+H-H2O]+

424.09806

200.9

[M+HCOO]-

486.09900

225.8

[M+CH3COO]-

500.11465

222.3

[M+Na-2H]-

462.07547

217.8

[M]+

441.10025

212.3

[M]-

441.10135

212.3

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

Schembl25293378

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe