CID 78213

Truxillic acid

Structural Information

Molecular Formula
C18H16O4
SMILES
C1=CC=C(C=C1)C2C(C(C2C(=O)O)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C18H16O4/c19-17(20)15-13(11-7-3-1-4-8-11)16(18(21)22)14(15)12-9-5-2-6-10-12/h1-10,13-16H,(H,19,20)(H,21,22)
InChIKey
QWFRRFLKWRIKSZ-UHFFFAOYSA-N
Compound name
2,4-diphenylcyclobutane-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

532
Patents

296.10486 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.11214 166.0
[M+Na]+ 319.09408 170.4
[M-H]- 295.09758 172.7
[M+NH4]+ 314.13868 172.8
[M+K]+ 335.06802 169.8
[M+H-H2O]+ 279.10212 152.7
[M+HCOO]- 341.10306 183.2
[M+CH3COO]- 355.11871 202.2
[M+Na-2H]- 317.07953 166.0
[M]+ 296.10431 172.6
[M]- 296.10541 172.6
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

No patent data available for this compound.