CID 17837619

Methyl 2-methyl-3-(trifluoromethyl)benzoate

Structural Information

Molecular Formula
C10H9F3O2
SMILES
CC1=C(C=CC=C1C(F)(F)F)C(=O)OC
InChI
InChI=1S/C10H9F3O2/c1-6-7(9(14)15-2)4-3-5-8(6)10(11,12)13/h3-5H,1-2H3
InChIKey
KFJGSNVBDYRBAD-UHFFFAOYSA-N
Compound name
methyl 2-methyl-3-(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

218.05547 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.062746 140.8
[M+Na]+ 241.044688 150.5
[M-H]- 217.048194 141.3
[M+NH4]+ 236.089293 159.8
[M+K]+ 257.018628 148.4
[M+H-H2O]+ 201.052730 133.2
[M+HCOO]- 263.053671 160.0
[M+CH3COO]- 277.069321 187.9
[M+Na-2H]- 239.030136 144.9
[M]+ 218.05492142 139.2
[M]- 218.05601858 139.2
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