CID 21336820

1214352-00-7

Structural Information

Molecular Formula
C10H9F3O2
SMILES
CC1=CC(=CC(=C1)C(F)(F)F)CC(=O)O
InChI
InChI=1S/C10H9F3O2/c1-6-2-7(5-9(14)15)4-8(3-6)10(11,12)13/h2-4H,5H2,1H3,(H,14,15)
InChIKey
ZRKPLBYMYLSCBD-UHFFFAOYSA-N
Compound name
2-[3-methyl-5-(trifluoromethyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

218.05547 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.06275 141.3
[M+Na]+ 241.04469 150.4
[M-H]- 217.04819 140.3
[M+NH4]+ 236.08929 159.5
[M+K]+ 257.01863 147.4
[M+H-H2O]+ 201.05273 133.9
[M+HCOO]- 263.05367 158.9
[M+CH3COO]- 277.06932 186.0
[M+Na-2H]- 239.03014 144.9
[M]+ 218.05492 137.9
[M]- 218.05602 137.9
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