CID 2783211

Methyl 3,4,5-trifluorobenzoate

Structural Information

Molecular Formula
C8H5F3O2
SMILES
COC(=O)C1=CC(=C(C(=C1)F)F)F
InChI
InChI=1S/C8H5F3O2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,1H3
InChIKey
NBBPHMUHCCIOJQ-UHFFFAOYSA-N
Compound name
methyl 3,4,5-trifluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

172
Patents

190.02417 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.03145 130.6
[M+Na]+ 213.01339 141.5
[M-H]- 189.01689 131.4
[M+NH4]+ 208.05799 150.8
[M+K]+ 228.98733 139.5
[M+H-H2O]+ 173.02143 122.9
[M+HCOO]- 235.02237 152.0
[M+CH3COO]- 249.03802 183.4
[M+Na-2H]- 210.99884 134.4
[M]+ 190.02362 129.3
[M]- 190.02472 129.3
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