CID 46311437

Ethyl 2,3,6-trifluorobenzoate

Structural Information

Molecular Formula
C9H7F3O2
SMILES
CCOC(=O)C1=C(C=CC(=C1F)F)F
InChI
InChI=1S/C9H7F3O2/c1-2-14-9(13)7-5(10)3-4-6(11)8(7)12/h3-4H,2H2,1H3
InChIKey
KTSYUGKWNTYIGK-UHFFFAOYSA-N
Compound name
ethyl 2,3,6-trifluorobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

204.03981 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.047086 135.5
[M+Na]+ 227.029028 145.9
[M-H]- 203.032534 136.1
[M+NH4]+ 222.073633 155.1
[M+K]+ 243.002968 143.7
[M+H-H2O]+ 187.037070 127.5
[M+HCOO]- 249.038011 156.5
[M+CH3COO]- 263.053661 186.4
[M+Na-2H]- 225.014476 138.7
[M]+ 204.03926142 134.5
[M]- 204.04035858 134.5
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