CID 25111992

Methyl 3-(2-bromo-1,1,2,2-tetrafluoroethoxy)benzoate

Structural Information

Molecular Formula
C10H7BrF4O3
SMILES
COC(=O)C1=CC(=CC=C1)OC(C(F)(F)Br)(F)F
InChI
InChI=1S/C10H7BrF4O3/c1-17-8(16)6-3-2-4-7(5-6)18-10(14,15)9(11,12)13/h2-5H,1H3
InChIKey
SGPWYEWLSZUDQH-UHFFFAOYSA-N
Compound name
methyl 3-(2-bromo-1,1,2,2-tetrafluoroethoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

329.95148 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.95876 164.0
[M+Na]+ 352.94070 175.7
[M-H]- 328.94420 165.4
[M+NH4]+ 347.98530 181.5
[M+K]+ 368.91464 164.9
[M+H-H2O]+ 312.94874 160.9
[M+HCOO]- 374.94968 178.3
[M+CH3COO]- 388.96533 201.8
[M+Na-2H]- 350.92615 169.2
[M]+ 329.95093 179.9
[M]- 329.95203 179.9
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