CID 77677

Disperse orange 44

Structural Information

Molecular Formula
C18H15ClN6O2
SMILES
C1=CC(=CC=C1N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)N(CCC#N)CCC#N
InChI
InChI=1S/C18H15ClN6O2/c19-17-13-16(25(26)27)7-8-18(17)23-22-14-3-5-15(6-4-14)24(11-1-9-20)12-2-10-21/h3-8,13H,1-2,11-12H2
InChIKey
ZXXVVTBKBDDTSE-UHFFFAOYSA-N
Compound name
3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-cyanoethyl)anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

185
Patents

382.0945 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.10178 200.7
[M+Na]+ 405.08372 208.0
[M-H]- 381.08722 205.7
[M+NH4]+ 400.12832 207.9
[M+K]+ 421.05766 200.2
[M+H-H2O]+ 365.09176 185.8
[M+HCOO]- 427.09270 213.4
[M+CH3COO]- 441.10835 243.0
[M+Na-2H]- 403.06917 200.7
[M]+ 382.09395 194.3
[M]- 382.09505 194.3
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