CID 2775591

4-methyl-2-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C9H7F3O2
SMILES
CC1=CC(=C(C=C1)C(=O)O)C(F)(F)F
InChI
InChI=1S/C9H7F3O2/c1-5-2-3-6(8(13)14)7(4-5)9(10,11)12/h2-4H,1H3,(H,13,14)
InChIKey
PHJOGJTZXVBKJO-UHFFFAOYSA-N
Compound name
4-methyl-2-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

175
Patents

204.03981 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.04709 146.3
[M+Na]+ 227.02903 155.2
[M+NH4]+ 222.07363 151.3
[M+K]+ 243.00297 150.9
[M-H]- 203.03253 142.4
[M+Na-2H]- 225.01448 149.5
[M]+ 204.03926 146.1
[M]- 204.04036 146.1
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