CID 66650448

3-methyl-4-(trifluoromethyl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

204.03981 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.047086 136.5
[M+Na]+ 227.029028 146.0
[M-H]- 203.032534 135.7
[M+NH4]+ 222.073633 155.3
[M+K]+ 243.002968 143.3
[M+H-H2O]+ 187.037070 129.3
[M+HCOO]- 249.038011 154.5
[M+CH3COO]- 263.053661 182.9
[M+Na-2H]- 225.014476 140.6
[M]+ 204.03926142 132.7
[M]- 204.04035858 132.7
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