CID 520213

Methyl 3-(trifluoromethyl)benzoate

Structural Information

Molecular Formula
C9H7F3O2
SMILES
COC(=O)C1=CC(=CC=C1)C(F)(F)F
InChI
InChI=1S/C9H7F3O2/c1-14-8(13)6-3-2-4-7(5-6)9(10,11)12/h2-5H,1H3
InChIKey
QQHNNQCWKYFNAC-UHFFFAOYSA-N
Compound name
methyl 3-(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

363
Patents

204.03981 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.04709 136.9
[M+Na]+ 227.02903 146.0
[M-H]- 203.03253 137.1
[M+NH4]+ 222.07363 156.2
[M+K]+ 243.00297 144.2
[M+H-H2O]+ 187.03707 129.2
[M+HCOO]- 249.03801 156.4
[M+CH3COO]- 263.05366 183.7
[M+Na-2H]- 225.01448 142.2
[M]+ 204.03926 134.6
[M]- 204.04036 134.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe