CID 135493922

Nsc681973

Structural Information

Molecular Formula
C27H24N8O3
SMILES
CC1=C(C=CC(=C1)N(CCC#N)CCC#N)/C(=N/NC(=O)C2=CC=CC=C2)/N=NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C27H24N8O3/c1-20-19-24(34(17-5-15-28)18-6-16-29)13-14-25(20)26(32-33-27(36)21-7-3-2-4-8-21)31-30-22-9-11-23(12-10-22)35(37)38/h2-4,7-14,19H,5-6,17-18H2,1H3,(H,33,36)/b31-30?,32-26-
InChIKey
GQHXMIUCYRPUHP-UIWYASQASA-N
Compound name
N-[(Z)-[[4-[bis(2-cyanoethyl)amino]-2-methylphenyl]-[(4-nitrophenyl)diazenyl]methylidene]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.19714 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.20442 233.4
[M+Na]+ 531.18636 236.6
[M-H]- 507.18986 238.7
[M+NH4]+ 526.23096 235.2
[M+K]+ 547.16030 229.0
[M+H-H2O]+ 491.19440 215.3
[M+HCOO]- 553.19534 247.7
[M+CH3COO]- 567.21099 262.1
[M+Na-2H]- 529.17181 230.8
[M]+ 508.19659 223.9
[M]- 508.19769 223.9
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.