CID 5721271

Brn 1826305

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]+ 291.10878 171.0
[M+Na]+ 313.09072 176.5
[M-H]- 289.09422 174.2
[M+NH4]+ 308.13532 183.3
[M+K]+ 329.06466 171.4
[M+H-H2O]+ 273.09876 160.4
[M+HCOO]- 335.09970 193.0
[M+CH3COO]- 349.11535 211.9
[M+Na-2H]- 311.07617 174.7
[M]+ 290.10095 165.9
[M]- 290.10205 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.