CID 15840395

10397-52-1

Structural Information

Molecular Formula
C17H12O8
SMILES
C1=C(C=C(C=C1C(=O)O)C(=O)O)CC2=CC(=CC(=C2)C(=O)O)C(=O)O
InChI
InChI=1S/C17H12O8/c18-14(19)10-2-8(3-11(6-10)15(20)21)1-9-4-12(16(22)23)7-13(5-9)17(24)25/h2-7H,1H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKey
RAESDWWKTFZWJA-UHFFFAOYSA-N
Compound name
5-[(3,5-dicarboxyphenyl)methyl]benzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

344.05322 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.06050 174.0
[M+Na]+ 367.04244 183.4
[M+NH4]+ 362.08704 176.4
[M+K]+ 383.01638 182.5
[M-H]- 343.04594 172.2
[M+Na-2H]- 365.02789 176.3
[M]+ 344.05267 174.2
[M]- 344.05377 174.2
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