CID 110111

68391-46-8

Structural Information

Molecular Formula
C18H14Cl2N6O2
SMILES
C1=CC(=C(C=C1N(CCC#N)CCC#N)Cl)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C18H14Cl2N6O2/c19-15-11-13(25(9-1-7-21)10-2-8-22)3-5-17(15)23-24-18-6-4-14(26(27)28)12-16(18)20/h3-6,11-12H,1-2,9-10H2
InChIKey
ICZIDOAMWAKGEO-UHFFFAOYSA-N
Compound name
3-[3-chloro-4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-cyanoethyl)anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.05554 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.06282 205.5
[M+Na]+ 439.04476 213.5
[M-H]- 415.04826 210.1
[M+NH4]+ 434.08936 212.4
[M+K]+ 455.01870 205.2
[M+H-H2O]+ 399.05280 191.7
[M+HCOO]- 461.05374 215.0
[M+CH3COO]- 475.06939 245.9
[M+Na-2H]- 437.03021 204.5
[M]+ 416.05499 200.4
[M]- 416.05609 200.4
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.