CID 5721271

Acetic acid, cyano((4-nitrophenyl)hydrazono)-, butyl ester

Structural Information

Molecular Formula
C13H14N4O4
SMILES
CCCCOC(=O)/C(=N/NC1=CC=C(C=C1)[N+](=O)[O-])/C#N
InChI
InChI=1S/C13H14N4O4/c1-2-3-8-21-13(18)12(9-14)16-15-10-4-6-11(7-5-10)17(19)20/h4-7,15H,2-3,8H2,1H3/b16-12+
InChIKey
NEFBIBFUIBSYDT-FOWTUZBSSA-N
Compound name
butyl (2E)-2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1015 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.108776 171.0
[M+Na]+ 313.090718 176.5
[M-H]- 289.094224 174.2
[M+NH4]+ 308.135323 183.3
[M+K]+ 329.064658 171.4
[M+H-H2O]+ 273.098760 160.4
[M+HCOO]- 335.099701 193.0
[M+CH3COO]- 349.115351 211.9
[M+Na-2H]- 311.076166 174.7
[M]+ 290.10095142 165.9
[M]- 290.10204858 165.9
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.