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

28
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 164.3
[M+Na]+ 337.03188 170.5
[M-H]- 313.03538 167.5
[M+NH4]+ 332.07648 175.8
[M+K]+ 353.00582 168.3
[M+H-H2O]+ 297.03992 157.3
[M+HCOO]- 359.04086 181.6
[M+CH3COO]- 373.05651 200.2
[M+Na-2H]- 335.01733 163.5
[M]+ 314.04211 164.6
[M]- 314.04321 164.6
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.