CID 200041

O-hydroxybenzoylpyruvic acid ethyl ester sodium salt

Structural Information

Molecular Formula
C12H12O5
SMILES
CCOC(=O)C(=O)CC(=O)C1=CC=CC=C1O
InChI
InChI=1S/C12H12O5/c1-2-17-12(16)11(15)7-10(14)8-5-3-4-6-9(8)13/h3-6,13H,2,7H2,1H3
InChIKey
PSFPQJSCHOSMAE-UHFFFAOYSA-N
Compound name
ethyl 4-(2-hydroxyphenyl)-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

236.06847 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.07575 149.2
[M+Na]+ 259.05769 155.7
[M-H]- 235.06119 151.5
[M+NH4]+ 254.10229 165.9
[M+K]+ 275.03163 154.7
[M+H-H2O]+ 219.06573 143.1
[M+HCOO]- 281.06667 170.1
[M+CH3COO]- 295.08232 188.6
[M+Na-2H]- 257.04314 151.2
[M]+ 236.06792 151.9
[M]- 236.06902 151.9
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