PubChemLite - Nsc625906 (C28H21ClN4O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1C(C#N)/C(=N/NC(=O)C2=CC3=CC=CC=C3C=C2O)/C(=O)NC4=CC(=CC=C4)Cl

InChI

InChI=1S/C28H21ClN4O3/c1-17-7-2-5-12-22(17)24(16-30)26(28(36)31-21-11-6-10-20(29)15-21)32-33-27(35)23-13-18-8-3-4-9-19(18)14-25(23)34/h2-15,24,34H,1H3,(H,31,36)(H,33,35)/b32-26-

InChIKey

KJHDIKSMXUGIOK-FSRJSHLRSA-N

Compound name

N-[(Z)-[1-(3-chloroanilino)-3-cyano-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide

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]+	497.13750	231.5
[M+Na]+	519.11944	238.4
[M-H]-	495.12294	238.1
[M+NH4]+	514.16404	237.1
[M+K]+	535.09338	229.1
[M+H-H2O]+	479.12748	215.4
[M+HCOO]-	541.12842	243.8
[M+CH3COO]-	555.14407	252.7
[M+Na-2H]-	517.10489	229.7
[M]+	496.12967	227.1
[M]-	496.13077	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.13750

231.5

[M+Na]+

519.11944

238.4

[M-H]-

495.12294

238.1

[M+NH4]+

514.16404

237.1

[M+K]+

535.09338

229.1

[M+H-H2O]+

479.12748

215.4

[M+HCOO]-

541.12842

243.8

[M+CH3COO]-

555.14407

252.7

[M+Na-2H]-

517.10489

229.7

[M]+

496.12967

227.1

[M]-

496.13077

227.1

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

Nsc625906

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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