PubChemLite - Nsc638224 (C22H20ClN7O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1/C=C(/C(=O)NN)\NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl)N(CCC#N)CCC#N

InChI

InChI=1S/C22H20ClN7O4/c23-19-8-7-17(30(33)34)14-18(19)21(31)27-20(22(32)28-26)13-15-3-5-16(6-4-15)29(11-1-9-24)12-2-10-25/h3-8,13-14H,1-2,11-12,26H2,(H,27,31)(H,28,32)/b20-13-

InChIKey

SJMPXWFROLDCEV-MOSHPQCFSA-N

Compound name

N-[(Z)-1-[4-[bis(2-cyanoethyl)amino]phenyl]-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chloro-5-nitrobenzamide

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]+	482.13381	224.8
[M+Na]+	504.11575	228.8
[M-H]-	480.11925	227.3
[M+NH4]+	499.16035	227.7
[M+K]+	520.08969	221.9
[M+H-H2O]+	464.12379	210.1
[M+HCOO]-	526.12473	233.4
[M+CH3COO]-	540.14038	252.0
[M+Na-2H]-	502.10120	220.2
[M]+	481.12598	215.1
[M]-	481.12708	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.13381

224.8

[M+Na]+

504.11575

228.8

[M-H]-

480.11925

227.3

[M+NH4]+

499.16035

227.7

[M+K]+

520.08969

221.9

[M+H-H2O]+

464.12379

210.1

[M+HCOO]-

526.12473

233.4

[M+CH3COO]-

540.14038

252.0

[M+Na-2H]-

502.10120

220.2

[M]+

481.12598

215.1

[M]-

481.12708

215.1

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

Nsc638224

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe