CID 90111924

Methyl 4-chloro-3-(trifluoromethoxy)benzoate

Structural Information

Molecular Formula
C9H6ClF3O3
SMILES
COC(=O)C1=CC(=C(C=C1)Cl)OC(F)(F)F
InChI
InChI=1S/C9H6ClF3O3/c1-15-8(14)5-2-3-6(10)7(4-5)16-9(11,12)13/h2-4H,1H3
InChIKey
LGNFDGSBIBVOTN-UHFFFAOYSA-N
Compound name
methyl 4-chloro-3-(trifluoromethoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

253.99576 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.00304 143.5
[M+Na]+ 276.98498 154.3
[M-H]- 252.98848 144.0
[M+NH4]+ 272.02958 161.9
[M+K]+ 292.95892 151.0
[M+H-H2O]+ 236.99302 136.6
[M+HCOO]- 298.99396 158.9
[M+CH3COO]- 313.00961 190.7
[M+Na-2H]- 274.97043 148.0
[M]+ 253.99521 145.2
[M]- 253.99631 145.2
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