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

396
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

literature stripe

Patent stripe

patents stripe