CID 57457765

3-fluoro-2-methyl-4-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C9H6F4O2
SMILES
CC1=C(C=CC(=C1F)C(F)(F)F)C(=O)O
InChI
InChI=1S/C9H6F4O2/c1-4-5(8(14)15)2-3-6(7(4)10)9(11,12)13/h2-3H,1H3,(H,14,15)
InChIKey
JECYHAUUPAXQEF-UHFFFAOYSA-N
Compound name
3-fluoro-2-methyl-4-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

222.0304 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.03768 138.7
[M+Na]+ 245.01962 149.2
[M-H]- 221.02312 136.8
[M+NH4]+ 240.06422 156.9
[M+K]+ 260.99356 146.0
[M+H-H2O]+ 205.02766 130.7
[M+HCOO]- 267.02860 155.5
[M+CH3COO]- 281.04425 187.0
[M+Na-2H]- 243.00507 141.5
[M]+ 222.02985 134.0
[M]- 222.03095 134.0
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