CID 9574425

Beta-(m-nitrobenzoyl)propionic acid, semicarbazone

Structural Information

Molecular Formula
C11H12N4O5
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])/C(=N/NC(=O)N)/CCC(=O)O
InChI
InChI=1S/C11H12N4O5/c12-11(18)14-13-9(4-5-10(16)17)7-2-1-3-8(6-7)15(19)20/h1-3,6H,4-5H2,(H,16,17)(H3,12,14,18)/b13-9+
InChIKey
FARZGZWBPVFBGF-UKTHLTGXSA-N
Compound name
(4E)-4-(carbamoylhydrazinylidene)-4-(3-nitrophenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.08078 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.08806 156.9
[M+Na]+ 303.07000 160.0
[M-H]- 279.07350 159.6
[M+NH4]+ 298.11460 169.9
[M+K]+ 319.04394 155.0
[M+H-H2O]+ 263.07804 153.5
[M+HCOO]- 325.07898 182.3
[M+CH3COO]- 339.09463 198.4
[M+Na-2H]- 301.05545 161.2
[M]+ 280.08023 153.1
[M]- 280.08133 153.1
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.