PubChemLite - Schembl25287532 (C21H14ClN7O2S)

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)C#N)Cl)N

InChI

InChI=1S/C21H14ClN7O2S/c22-18-11-16(7-6-15(18)12-24)26-21-27-20(25)29(28-21)32(30,31)19-3-1-2-14-5-4-13(8-9-23)10-17(14)19/h1-7,10-11H,8H2,(H3,25,26,27,28)

InChIKey

NCOFUCNEWUJUSB-UHFFFAOYSA-N

Compound name

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

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]+	464.06911	220.4
[M+Na]+	486.05105	232.0
[M-H]-	462.05455	223.0
[M+NH4]+	481.09565	224.4
[M+K]+	502.02499	223.3
[M+H-H2O]+	446.05909	202.0
[M+HCOO]-	508.06003	223.5
[M+CH3COO]-	522.07568	223.0
[M+Na-2H]-	484.03650	218.0
[M]+	463.06128	214.7
[M]-	463.06238	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.06911

220.4

[M+Na]+

486.05105

232.0

[M-H]-

462.05455

223.0

[M+NH4]+

481.09565

224.4

[M+K]+

502.02499

223.3

[M+H-H2O]+

446.05909

202.0

[M+HCOO]-

508.06003

223.5

[M+CH3COO]-

522.07568

223.0

[M+Na-2H]-

484.03650

218.0

[M]+

463.06128

214.7

[M]-

463.06238

214.7

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

Schembl25287532

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe