CID 166451

Einecs 278-082-4

Structural Information

Molecular Formula
C20H19ClN6O3
SMILES
CC(=O)NC1=C(C=CC(=C1)N(CCC#N)CC=C)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C20H19ClN6O3/c1-3-10-26(11-4-9-22)15-5-8-19(20(13-15)23-14(2)28)25-24-18-7-6-16(27(29)30)12-17(18)21/h3,5-8,12-13H,1,4,10-11H2,2H3,(H,23,28)
InChIKey
DYIMGKAFJUUZKC-UHFFFAOYSA-N
Compound name
N-[2-[(2-chloro-4-nitrophenyl)diazenyl]-5-[2-cyanoethyl(prop-2-enyl)amino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

426.12073 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.12801 212.4
[M+Na]+ 449.10995 218.1
[M-H]- 425.11345 219.5
[M+NH4]+ 444.15455 220.9
[M+K]+ 465.08389 209.9
[M+H-H2O]+ 409.11799 200.2
[M+HCOO]- 471.11893 233.0
[M+CH3COO]- 485.13458 243.8
[M+Na-2H]- 447.09540 213.4
[M]+ 426.12018 210.1
[M]- 426.12128 210.1
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.