CID 11173537

4-methyl-2-[4-(trifluoromethyl)phenyl]benzoic acid

Structural Information

Molecular Formula
C15H11F3O2
SMILES
CC1=CC(=C(C=C1)C(=O)O)C2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C15H11F3O2/c1-9-2-7-12(14(19)20)13(8-9)10-3-5-11(6-4-10)15(16,17)18/h2-8H,1H3,(H,19,20)
InChIKey
FFXVVIXBXBQZLL-UHFFFAOYSA-N
Compound name
4-methyl-2-[4-(trifluoromethyl)phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

280.0711 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.07838 158.4
[M+Na]+ 303.06032 167.6
[M-H]- 279.06382 160.6
[M+NH4]+ 298.10492 173.9
[M+K]+ 319.03426 162.8
[M+H-H2O]+ 263.06836 149.3
[M+HCOO]- 325.06930 175.8
[M+CH3COO]- 339.08495 197.9
[M+Na-2H]- 301.04577 161.1
[M]+ 280.07055 154.7
[M]- 280.07165 154.7
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