PubChemLite - Nsc695306 (C29H23N5O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=N/C(=C\C3=CC=C(C=C3)N(CCC#N)CCC#N)/C(=O)N2C4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C29H23N5O3/c30-16-4-18-33(19-5-17-31)24-12-8-21(9-13-24)20-26-28(35)34(25-14-10-23(11-15-25)29(36)37)27(32-26)22-6-2-1-3-7-22/h1-3,6-15,20H,4-5,18-19H2,(H,36,37)/b26-20-

InChIKey

JXZMFFWUFBCJMH-QOMWVZHYSA-N

Compound name

4-[(4Z)-4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]benzoic acid

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]+	490.18736	219.5
[M+Na]+	512.16930	226.9
[M-H]-	488.17280	222.5
[M+NH4]+	507.21390	221.3
[M+K]+	528.14324	217.0
[M+H-H2O]+	472.17734	198.7
[M+HCOO]-	534.17828	227.1
[M+CH3COO]-	548.19393	252.8
[M+Na-2H]-	510.15475	213.6
[M]+	489.17953	210.2
[M]-	489.18063	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.18736

219.5

[M+Na]+

512.16930

226.9

[M-H]-

488.17280

222.5

[M+NH4]+

507.21390

221.3

[M+K]+

528.14324

217.0

[M+H-H2O]+

472.17734

198.7

[M+HCOO]-

534.17828

227.1

[M+CH3COO]-

548.19393

252.8

[M+Na-2H]-

510.15475

213.6

[M]+

489.17953

210.2

[M]-

489.18063

210.2

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

Nsc695306

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe