CID 96533

612-87-3

Structural Information

Molecular Formula
C14H10O4
SMILES
C1=CC(=CC(=C1)C(=O)O)C2=CC(=CC=C2)C(=O)O
InChI
InChI=1S/C14H10O4/c15-13(16)11-5-1-3-9(7-11)10-4-2-6-12(8-10)14(17)18/h1-8H,(H,15,16)(H,17,18)
InChIKey
KHZYMPDILLAIQY-UHFFFAOYSA-N
Compound name
3-(3-carboxyphenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3342
Patents

242.0579 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.06518 150.7
[M+Na]+ 265.04712 158.0
[M-H]- 241.05062 155.2
[M+NH4]+ 260.09172 166.3
[M+K]+ 281.02106 154.6
[M+H-H2O]+ 225.05516 143.9
[M+HCOO]- 287.05610 171.3
[M+CH3COO]- 301.07175 187.8
[M+Na-2H]- 263.03257 154.0
[M]+ 242.05735 149.9
[M]- 242.05845 149.9
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