PubChemLite - Nsc681970 (C28H27N7O)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N=N/C(=N\NC(=O)C2=CC=CC=C2)/C3=C(C=C(C=C3)N(CCC#N)CCC#N)C

InChI

InChI=1S/C28H27N7O/c1-21-10-12-24(13-11-21)31-32-27(33-34-28(36)23-8-4-3-5-9-23)26-15-14-25(20-22(26)2)35(18-6-16-29)19-7-17-30/h3-5,8-15,20H,6-7,18-19H2,1-2H3,(H,34,36)/b32-31?,33-27-

InChIKey

HMZARWJBXATASW-UTOKPOFNSA-N

Compound name

N-[(Z)-[[4-[bis(2-cyanoethyl)amino]-2-methylphenyl]-[(4-methylphenyl)diazenyl]methylidene]amino]benzamide

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]+	478.23500	225.8
[M+Na]+	500.21694	231.0
[M-H]-	476.22044	231.9
[M+NH4]+	495.26154	229.7
[M+K]+	516.19088	224.9
[M+H-H2O]+	460.22498	205.3
[M+HCOO]-	522.22592	240.1
[M+CH3COO]-	536.24157	263.8
[M+Na-2H]-	498.20239	222.5
[M]+	477.22717	218.0
[M]-	477.22827	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.23500

225.8

[M+Na]+

500.21694

231.0

[M-H]-

476.22044

231.9

[M+NH4]+

495.26154

229.7

[M+K]+

516.19088

224.9

[M+H-H2O]+

460.22498

205.3

[M+HCOO]-

522.22592

240.1

[M+CH3COO]-

536.24157

263.8

[M+Na-2H]-

498.20239

222.5

[M]+

477.22717

218.0

[M]-

477.22827

218.0

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

Nsc681970

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe