CID 9542989

2-hydroxy-3-carboxybenzalpyruvate

Structural Information

Molecular Formula
C11H8O6
SMILES
C1=CC(=C(C(=C1)C(=O)O)O)/C=C/C(=O)C(=O)O
InChI
InChI=1S/C11H8O6/c12-8(11(16)17)5-4-6-2-1-3-7(9(6)13)10(14)15/h1-5,13H,(H,14,15)(H,16,17)/b5-4+
InChIKey
NCSHNHYNPKPIAU-SNAWJCMRSA-N
Compound name
3-[(E)-3-carboxy-3-oxoprop-1-enyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

236.03209 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.03937 146.3
[M+Na]+ 259.02131 153.3
[M-H]- 235.02481 146.2
[M+NH4]+ 254.06591 161.6
[M+K]+ 274.99525 150.9
[M+H-H2O]+ 219.02935 140.8
[M+HCOO]- 281.03029 164.7
[M+CH3COO]- 295.04594 183.6
[M+Na-2H]- 257.00676 147.1
[M]+ 236.03154 145.9
[M]- 236.03264 145.9
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