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]+ 315.049936 164.3
[M+Na]+ 337.031878 170.5
[M-H]- 313.035384 167.5
[M+NH4]+ 332.076483 175.8
[M+K]+ 353.005818 168.3
[M+H-H2O]+ 297.039920 157.3
[M+HCOO]- 359.040861 181.6
[M+CH3COO]- 373.056511 200.2
[M+Na-2H]- 335.017326 163.5
[M]+ 314.04211142 164.6
[M]- 314.04320858 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

literature stripe

Patent stripe

patents stripe