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
2
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]+ 397.11742 203.7
[M+Na]+ 419.09936 211.1
[M-H]- 395.10286 208.8
[M+NH4]+ 414.14396 210.7
[M+K]+ 435.07330 203.5
[M+H-H2O]+ 379.10740 188.9
[M+HCOO]- 441.10834 216.2
[M+CH3COO]- 455.12399 245.6
[M+Na-2H]- 417.08481 202.9
[M]+ 396.10959 197.7
[M]- 396.11069 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.