PubChemLite - Nsc685920 (C27H23BrClN7O3)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)N(CCC#N)CCC#N)/C(=N/NC(=O)C2=C(C=CC(=C2)Br)O)/N=NC3=CC=C(C=C3)Cl

InChI

InChI=1S/C27H23BrClN7O3/c1-39-25-17-21(36(14-2-12-30)15-3-13-31)9-10-22(25)26(33-32-20-7-5-19(29)6-8-20)34-35-27(38)23-16-18(28)4-11-24(23)37/h4-11,16-17,37H,2-3,14-15H2,1H3,(H,35,38)/b33-32?,34-26-

InChIKey

RVSWLNFGCUWUED-FMNFIABWSA-N

Compound name

N-[(Z)-[[4-[bis(2-cyanoethyl)amino]-2-methoxyphenyl]-[(4-chlorophenyl)diazenyl]methylidene]amino]-5-bromo-2-hydroxybenzamide

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]+	608.08068	228.1
[M+Na]+	630.06262	236.2
[M-H]-	606.06612	233.1
[M+NH4]+	625.10722	231.6
[M+K]+	646.03656	224.2
[M+H-H2O]+	590.07066	212.2
[M+HCOO]-	652.07160	240.7
[M+CH3COO]-	666.08725	268.9
[M+Na-2H]-	628.04807	224.9
[M]+	607.07285	234.2
[M]-	607.07395	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.08068

228.1

[M+Na]+

630.06262

236.2

[M-H]-

606.06612

233.1

[M+NH4]+

625.10722

231.6

[M+K]+

646.03656

224.2

[M+H-H2O]+

590.07066

212.2

[M+HCOO]-

652.07160

240.7

[M+CH3COO]-

666.08725

268.9

[M+Na-2H]-

628.04807

224.9

[M]+

607.07285

234.2

[M]-

607.07395

234.2

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

Nsc685920

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe