CID 759394

22803-05-0

Structural Information

Molecular Formula
C16H10O8
SMILES
C1=CC(=C(C=C1C2=CC(=C(C=C2)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C16H10O8/c17-13(18)9-3-1-7(5-11(9)15(21)22)8-2-4-10(14(19)20)12(6-8)16(23)24/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKey
LFBALUPVVFCEPA-UHFFFAOYSA-N
Compound name
4-(3,4-dicarboxyphenyl)phthalic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

18889
Patents

330.03757 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.04485 169.6
[M+Na]+ 353.02679 179.2
[M+NH4]+ 348.07139 172.2
[M+K]+ 369.00073 178.6
[M-H]- 329.03029 167.9
[M+Na-2H]- 351.01224 172.2
[M]+ 330.03702 169.9
[M]- 330.03812 169.9
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