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

62
Patents

222.0304 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.037676 138.7
[M+Na]+ 245.019618 149.2
[M-H]- 221.023124 136.8
[M+NH4]+ 240.064223 156.9
[M+K]+ 260.993558 146.0
[M+H-H2O]+ 205.027660 130.7
[M+HCOO]- 267.028601 155.5
[M+CH3COO]- 281.044251 187.0
[M+Na-2H]- 243.005066 141.5
[M]+ 222.02985142 134.0
[M]- 222.03094858 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