CID 6524779

Cyanoglyoxylic acid butyl ester 2-(3-chloro-4-nitrophenyl)hydrazone

Structural Information

Molecular Formula
C13H13ClN4O4
SMILES
CCCCOC(=O)/C(=N\NC1=CC(=C(C=C1)[N+](=O)[O-])Cl)/C#N
InChI
InChI=1S/C13H13ClN4O4/c1-2-3-6-22-13(19)11(8-15)17-16-9-4-5-12(18(20)21)10(14)7-9/h4-5,7,16H,2-3,6H2,1H3/b17-11-
InChIKey
NATZAIXUGRLXBB-BOPFTXTBSA-N
Compound name
butyl (2Z)-2-[(3-chloro-4-nitrophenyl)hydrazinylidene]-2-cyanoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.06253 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.06981 178.1
[M+Na]+ 347.05175 184.9
[M-H]- 323.05525 181.4
[M+NH4]+ 342.09635 190.3
[M+K]+ 363.02569 178.3
[M+H-H2O]+ 307.05979 168.9
[M+HCOO]- 369.06073 196.1
[M+CH3COO]- 383.07638 216.2
[M+Na-2H]- 345.03720 180.7
[M]+ 324.06198 175.4
[M]- 324.06308 175.4
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.