CID 3067259

4-(2-nitrophenyl)-4-oxo-2-hydroxybutanoic acid

Structural Information

Molecular Formula
C10H9NO6
SMILES
C1=CC=C(C(=C1)C(=O)CC(C(=O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C10H9NO6/c12-8(5-9(13)10(14)15)6-3-1-2-4-7(6)11(16)17/h1-4,9,13H,5H2,(H,14,15)
InChIKey
KGVHLWMEJRHDFN-UHFFFAOYSA-N
Compound name
2-hydroxy-4-(2-nitrophenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

239.04298 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.05026 146.7
[M+Na]+ 262.03220 151.8
[M-H]- 238.03570 147.6
[M+NH4]+ 257.07680 161.4
[M+K]+ 278.00614 146.6
[M+H-H2O]+ 222.04024 145.3
[M+HCOO]- 284.04118 167.3
[M+CH3COO]- 298.05683 180.0
[M+Na-2H]- 260.01765 150.4
[M]+ 239.04243 144.7
[M]- 239.04353 144.7
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

patents stripe