CID 79583

2-nitrophenylpyruvic acid

Structural Information

Molecular Formula
C9H7NO5
SMILES
C1=CC=C(C(=C1)CC(=O)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H7NO5/c11-8(9(12)13)5-6-3-1-2-4-7(6)10(14)15/h1-4H,5H2,(H,12,13)
InChIKey
CGCWRLDEYHZQCW-UHFFFAOYSA-N
Compound name
3-(2-nitrophenyl)-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

374
Patents

209.03242 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.03970 139.7
[M+Na]+ 232.02164 146.2
[M-H]- 208.02514 142.3
[M+NH4]+ 227.06624 156.6
[M+K]+ 247.99558 141.0
[M+H-H2O]+ 192.02968 138.5
[M+HCOO]- 254.03062 163.0
[M+CH3COO]- 268.04627 176.6
[M+Na-2H]- 230.00709 145.4
[M]+ 209.03187 138.5
[M]- 209.03297 138.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe