PubChemLite - Schembl25762363 (C22H14ClN7O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H14ClN7O2S/c23-19-12-17(9-8-16(19)13-25)27-22-28-21(26)30(29-22)33(31,32)20-5-1-4-15-7-6-14(3-2-10-24)11-18(15)20/h1-9,11-12H,(H3,26,27,28,29)/b3-2+

InChIKey

KJNKKMZCVHRYIK-NSCUHMNNSA-N

Compound name

4-[[5-amino-1-[7-[(E)-2-cyanoethenyl]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]+	476.06911	225.1
[M+Na]+	498.05105	236.5
[M-H]-	474.05455	227.5
[M+NH4]+	493.09565	228.7
[M+K]+	514.02499	227.3
[M+H-H2O]+	458.05909	206.5
[M+HCOO]-	520.06003	227.9
[M+CH3COO]-	534.07568	227.3
[M+Na-2H]-	496.03650	222.1
[M]+	475.06128	219.0
[M]-	475.06238	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.06911

225.1

[M+Na]+

498.05105

236.5

[M-H]-

474.05455

227.5

[M+NH4]+

493.09565

228.7

[M+K]+

514.02499

227.3

[M+H-H2O]+

458.05909

206.5

[M+HCOO]-

520.06003

227.9

[M+CH3COO]-

534.07568

227.3

[M+Na-2H]-

496.03650

222.1

[M]+

475.06128

219.0

[M]-

475.06238

219.0

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

Schembl25762363

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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