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 149.1
[M+Na]+ 259.02131 158.0
[M+NH4]+ 254.06591 152.9
[M+K]+ 274.99525 156.1
[M-H]- 235.02481 146.1
[M+Na-2H]- 257.00676 150.7
[M]+ 236.03154 148.9
[M]- 236.03264 148.9
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