CID 231852

5466-99-9

Structural Information

Molecular Formula
C16H10O7
SMILES
C1=CC=C(C(=C1)C(=O)C2=CC(=C(C=C2)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C16H10O7/c17-13(9-3-1-2-4-10(9)14(18)19)8-5-6-11(15(20)21)12(7-8)16(22)23/h1-7H,(H,18,19)(H,20,21)(H,22,23)
InChIKey
HVFUYBNYHCZLSY-UHFFFAOYSA-N
Compound name
4-(2-carboxybenzoyl)phthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

24
Patents

314.04266 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.04994 166.6
[M+Na]+ 337.03188 176.9
[M+NH4]+ 332.07648 170.1
[M+K]+ 353.00582 175.1
[M-H]- 313.03538 165.9
[M+Na-2H]- 335.01733 170.4
[M]+ 314.04211 167.3
[M]- 314.04321 167.3
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