CID 458243

4-benzoylphthalic acid

Structural Information

Molecular Formula
C15H10O5
SMILES
C1=CC=C(C=C1)C(=O)C2=CC(=C(C=C2)C(=O)O)C(=O)O
InChI
InChI=1S/C15H10O5/c16-13(9-4-2-1-3-5-9)10-6-7-11(14(17)18)12(8-10)15(19)20/h1-8H,(H,17,18)(H,19,20)
InChIKey
ZZVNHEZUTFXFHU-UHFFFAOYSA-N
Compound name
4-benzoylphthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

276
Patents

270.05283 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.06011 156.6
[M+Na]+ 293.04205 163.2
[M-H]- 269.04555 161.0
[M+NH4]+ 288.08665 170.8
[M+K]+ 309.01599 160.3
[M+H-H2O]+ 253.05009 149.5
[M+HCOO]- 315.05103 176.2
[M+CH3COO]- 329.06668 193.2
[M+Na-2H]- 291.02750 158.3
[M]+ 270.05228 156.3
[M]- 270.05338 156.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe