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 170.7
[M+Na]+ 347.05175 180.4
[M+NH4]+ 342.09635 172.9
[M+K]+ 363.02569 174.3
[M-H]- 323.05525 165.9
[M+Na-2H]- 345.03720 172.0
[M]+ 324.06198 169.7
[M]- 324.06308 169.7
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.