CID 75592

2479-49-4

Structural Information

Molecular Formula
C17H10O9
SMILES
C1=CC(=C(C=C1C(=O)C2=CC(=C(C=C2)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C17H10O9/c18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKey
UITKHKNFVCYWNG-UHFFFAOYSA-N
Compound name
4-(3,4-dicarboxybenzoyl)phthalic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

29047
Patents

358.03247 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.03975 174.2
[M+Na]+ 381.02169 182.8
[M+NH4]+ 376.06629 175.6
[M+K]+ 396.99563 183.3
[M-H]- 357.02519 171.5
[M+Na-2H]- 379.00714 175.8
[M]+ 358.03192 173.9
[M]- 358.03302 173.9
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