CID 11952921

Methyl 4-methyl-3-(trifluoromethyl)benzoate

Structural Information

Molecular Formula
C10H9F3O2
SMILES
CC1=C(C=C(C=C1)C(=O)OC)C(F)(F)F
InChI
InChI=1S/C10H9F3O2/c1-6-3-4-7(9(14)15-2)5-8(6)10(11,12)13/h3-5H,1-2H3
InChIKey
LXUTXZRWQVCTTR-UHFFFAOYSA-N
Compound name
methyl 4-methyl-3-(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

136
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 140.8
[M+Na]+ 241.04469 150.5
[M-H]- 217.04819 141.3
[M+NH4]+ 236.08929 159.8
[M+K]+ 257.01863 148.4
[M+H-H2O]+ 201.05273 133.2
[M+HCOO]- 263.05367 160.0
[M+CH3COO]- 277.06932 187.9
[M+Na-2H]- 239.03014 144.9
[M]+ 218.05492 139.2
[M]- 218.05602 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