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 206.0
[M+Na]+ 439.04476 215.2
[M+NH4]+ 434.08936 206.2
[M+K]+ 455.01870 204.5
[M-H]- 415.04826 199.8
[M+Na-2H]- 437.03021 205.8
[M]+ 416.05499 204.7
[M]- 416.05609 204.7
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.