CID 170060

Einecs 253-968-3

Structural Information

Molecular Formula
C18H17ClN4O6
SMILES
CC(=O)C(C(=O)NC1=CC(=C(C=C1OC)Cl)OC)N=NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C18H17ClN4O6/c1-10(24)17(22-21-11-4-6-12(7-5-11)23(26)27)18(25)20-14-9-15(28-2)13(19)8-16(14)29-3/h4-9,17H,1-3H3,(H,20,25)
InChIKey
NBZQPSZHCJZKPE-UHFFFAOYSA-N
Compound name
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-nitrophenyl)diazenyl]-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

420.08365 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.09093 194.8
[M+Na]+ 443.07287 199.3
[M-H]- 419.07637 203.9
[M+NH4]+ 438.11747 204.8
[M+K]+ 459.04681 193.9
[M+H-H2O]+ 403.08091 190.4
[M+HCOO]- 465.08185 218.3
[M+CH3COO]- 479.09750 230.2
[M+Na-2H]- 441.05832 197.9
[M]+ 420.08310 200.7
[M]- 420.08420 200.7
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.