CID 18925769

Methyl 2-fluoro-4-(trifluoromethoxy)benzoate

Structural Information

Molecular Formula
C9H6F4O3
SMILES
COC(=O)C1=C(C=C(C=C1)OC(F)(F)F)F
InChI
InChI=1S/C9H6F4O3/c1-15-8(14)6-3-2-5(4-7(6)10)16-9(11,12)13/h2-4H,1H3
InChIKey
OXYMJWORFKPDFT-UHFFFAOYSA-N
Compound name
methyl 2-fluoro-4-(trifluoromethoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

238.0253 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.03258 142.3
[M+Na]+ 261.01452 152.3
[M-H]- 237.01802 141.5
[M+NH4]+ 256.05912 160.3
[M+K]+ 276.98846 150.6
[M+H-H2O]+ 221.02256 133.5
[M+HCOO]- 283.02350 160.9
[M+CH3COO]- 297.03915 189.8
[M+Na-2H]- 258.99997 146.3
[M]+ 238.02475 140.5
[M]- 238.02585 140.5
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