CID 238618

6317-68-6

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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 171.1
[M+Na]+ 381.02169 176.6
[M-H]- 357.02519 173.1
[M+NH4]+ 376.06629 179.9
[M+K]+ 396.99563 175.4
[M+H-H2O]+ 341.02973 164.0
[M+HCOO]- 403.03067 186.0
[M+CH3COO]- 417.04632 207.8
[M+Na-2H]- 379.00714 168.0
[M]+ 358.03192 171.9
[M]- 358.03302 171.9
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

patents stripe