CID 77975

Einecs 224-303-4

Structural Information

Molecular Formula
C19H17ClN6O2
SMILES
CC1=C(C=CC(=C1)N(CCC#N)CCC#N)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C19H17ClN6O2/c1-14-12-15(25(10-2-8-21)11-3-9-22)4-6-18(14)23-24-19-7-5-16(26(27)28)13-17(19)20/h4-7,12-13H,2-3,10-11H2,1H3
InChIKey
PEXQZCKTQRCCHD-UHFFFAOYSA-N
Compound name
3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-cyanoethyl)-3-methylanilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

396.11014 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.117416 203.7
[M+Na]+ 419.099358 211.1
[M-H]- 395.102864 208.8
[M+NH4]+ 414.143963 210.7
[M+K]+ 435.073298 203.5
[M+H-H2O]+ 379.107400 188.9
[M+HCOO]- 441.108341 216.2
[M+CH3COO]- 455.123991 245.6
[M+Na-2H]- 417.084806 202.9
[M]+ 396.10959142 197.7
[M]- 396.11068858 197.7
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.