CID 135493918

Nsc681969

Structural Information

Molecular Formula
C27H25N7O
SMILES
CC1=C(C=CC(=C1)N(CCC#N)CCC#N)/C(=N/NC(=O)C2=CC=CC=C2)/N=NC3=CC=CC=C3
InChI
InChI=1S/C27H25N7O/c1-21-20-24(34(18-8-16-28)19-9-17-29)14-15-25(21)26(31-30-23-12-6-3-7-13-23)32-33-27(35)22-10-4-2-5-11-22/h2-7,10-15,20H,8-9,18-19H2,1H3,(H,33,35)/b31-30?,32-26-
InChIKey
YXSCJIQLOCNIKL-UIWYASQASA-N
Compound name
N-[(Z)-[[4-[bis(2-cyanoethyl)amino]-2-methylphenyl]-phenyldiazenylmethylidene]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.21207 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.21935 222.6
[M+Na]+ 486.20129 227.6
[M-H]- 462.20479 228.5
[M+NH4]+ 481.24589 226.6
[M+K]+ 502.17523 221.3
[M+H-H2O]+ 446.20933 202.0
[M+HCOO]- 508.21027 237.1
[M+CH3COO]- 522.22592 261.2
[M+Na-2H]- 484.18674 220.1
[M]+ 463.21152 214.3
[M]- 463.21262 214.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.