CID 3067259

81008-16-4

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

7
Patents

239.04298 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.050256 146.7
[M+Na]+ 262.032198 151.8
[M-H]- 238.035704 147.6
[M+NH4]+ 257.076803 161.4
[M+K]+ 278.006138 146.6
[M+H-H2O]+ 222.040240 145.3
[M+HCOO]- 284.041181 167.3
[M+CH3COO]- 298.056831 180.0
[M+Na-2H]- 260.017646 150.4
[M]+ 239.04243142 144.7
[M]- 239.04352858 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