CID 42608430

4-hydroxy-3-nitrophenylpyruvate

Structural Information

Molecular Formula
C9H7NO6
SMILES
C1=CC(=C(C=C1CC(=O)C(=O)O)[N+](=O)[O-])O
InChI
InChI=1S/C9H7NO6/c11-7-2-1-5(3-6(7)10(15)16)4-8(12)9(13)14/h1-3,11H,4H2,(H,13,14)
InChIKey
YNIUOZZLUSMHES-UHFFFAOYSA-N
Compound name
3-(4-hydroxy-3-nitrophenyl)-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

225.02734 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.03462 141.7
[M+Na]+ 248.01656 148.4
[M-H]- 224.02006 143.1
[M+NH4]+ 243.06116 157.3
[M+K]+ 263.99050 142.9
[M+H-H2O]+ 208.02460 140.6
[M+HCOO]- 270.02554 163.6
[M+CH3COO]- 284.04119 177.4
[M+Na-2H]- 246.00201 146.5
[M]+ 225.02679 140.4
[M]- 225.02789 140.4
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