CID 510727

Benzenebutanoic acid, 3-[(2-carboxyphenyl)methoxy]-a,g-dioxo-

Structural Information

Molecular Formula
C18H14O7
SMILES
C1=CC=C(C(=C1)COC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O)C(=O)O
InChI
InChI=1S/C18H14O7/c19-15(9-16(20)18(23)24)11-5-3-6-13(8-11)25-10-12-4-1-2-7-14(12)17(21)22/h1-8H,9-10H2,(H,21,22)(H,23,24)
InChIKey
OZVPFBHRHSCDAU-UHFFFAOYSA-N
Compound name
2-[[3-(3-carboxy-3-oxopropanoyl)phenoxy]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.07394 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.08122 173.8
[M+Na]+ 365.06316 178.6
[M-H]- 341.06666 177.6
[M+NH4]+ 360.10776 184.5
[M+K]+ 381.03710 176.6
[M+H-H2O]+ 325.07120 165.8
[M+HCOO]- 387.07214 191.9
[M+CH3COO]- 401.08779 206.8
[M+Na-2H]- 363.04861 173.1
[M]+ 342.07339 176.1
[M]- 342.07449 176.1
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.