CID 93956

Einecs 261-127-7

Structural Information

Molecular Formula
C20H19ClN6O3
SMILES
C1=CC(=CC=C1N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)N(CCC#N)CCOCCC#N
InChI
InChI=1S/C20H19ClN6O3/c21-19-15-18(27(28)29)7-8-20(19)25-24-16-3-5-17(6-4-16)26(11-1-9-22)12-14-30-13-2-10-23/h3-8,15H,1-2,11-14H2
InChIKey
FWUINTWYWXWQKA-UHFFFAOYSA-N
Compound name
3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[2-(2-cyanoethoxy)ethyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

426.12073 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.12801 206.3
[M+Na]+ 449.10995 212.8
[M-H]- 425.11345 211.1
[M+NH4]+ 444.15455 212.3
[M+K]+ 465.08389 205.4
[M+H-H2O]+ 409.11799 191.1
[M+HCOO]- 471.11893 218.8
[M+CH3COO]- 485.13458 248.0
[M+Na-2H]- 447.09540 206.1
[M]+ 426.12018 201.1
[M]- 426.12128 201.1
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.