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

45
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 153.7
[M+Na]+ 245.01962 161.5
[M+NH4]+ 240.06422 157.6
[M+K]+ 260.99356 157.4
[M-H]- 221.02312 148.5
[M+Na-2H]- 243.00507 155.5
[M]+ 222.02985 153.0
[M]- 222.03095 153.0
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