CID 510667

Benzenebutanoic acid, 3-(carboxymethoxy)-a,g-dioxo-

Structural Information

Molecular Formula
C12H10O7
SMILES
C1=CC(=CC(=C1)OCC(=O)O)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C12H10O7/c13-9(5-10(14)12(17)18)7-2-1-3-8(4-7)19-6-11(15)16/h1-4H,5-6H2,(H,15,16)(H,17,18)
InChIKey
MYSJSCIWTXWKRV-UHFFFAOYSA-N
Compound name
4-[3-(carboxymethoxy)phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.04266 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.04994 152.8
[M+Na]+ 289.03188 158.4
[M-H]- 265.03538 153.6
[M+NH4]+ 284.07648 167.0
[M+K]+ 305.00582 157.8
[M+H-H2O]+ 249.03992 146.5
[M+HCOO]- 311.04086 171.6
[M+CH3COO]- 325.05651 191.5
[M+Na-2H]- 287.01733 153.3
[M]+ 266.04211 155.2
[M]- 266.04321 155.2
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

No patent data available for this compound.