CID 343889

3-phenyl-1,3,5-pentanetricarboxylic acid

Structural Information

Molecular Formula
C14H16O6
SMILES
C1=CC=C(C=C1)C(CCC(=O)O)(CCC(=O)O)C(=O)O
InChI
InChI=1S/C14H16O6/c15-11(16)6-8-14(13(19)20,9-7-12(17)18)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,15,16)(H,17,18)(H,19,20)
InChIKey
ALQUEZJBMOSAEH-UHFFFAOYSA-N
Compound name
3-phenylpentane-1,3,5-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

280.0947 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.10198 161.8
[M+Na]+ 303.08392 165.7
[M-H]- 279.08742 160.6
[M+NH4]+ 298.12852 174.8
[M+K]+ 319.05786 163.7
[M+H-H2O]+ 263.09196 155.9
[M+HCOO]- 325.09290 177.5
[M+CH3COO]- 339.10855 191.7
[M+Na-2H]- 301.06937 163.4
[M]+ 280.09415 162.1
[M]- 280.09525 162.1
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