CID 106138

Disperse yellow 163

Structural Information

Molecular Formula
C18H14Cl2N6O2
SMILES
C1=CC(=CC=C1N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl)N(CCC#N)CCC#N
InChI
InChI=1S/C18H14Cl2N6O2/c19-16-11-15(26(27)28)12-17(20)18(16)24-23-13-3-5-14(6-4-13)25(9-1-7-21)10-2-8-22/h3-6,11-12H,1-2,9-10H2
InChIKey
MUERWWKQVXXPML-UHFFFAOYSA-N
Compound name
3-[N-(2-cyanoethyl)-4-[(2,6-dichloro-4-nitrophenyl)diazenyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

173
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

literature stripe

Patent stripe

patents stripe