CID 12717580

Methyl 2-bromo-2-(4-fluorophenyl)acetate

Structural Information

Molecular Formula
C9H8BrFO2
SMILES
COC(=O)C(C1=CC=C(C=C1)F)Br
InChI
InChI=1S/C9H8BrFO2/c1-13-9(12)8(10)6-2-4-7(11)5-3-6/h2-5,8H,1H3
InChIKey
ZDQQNZRQRARBNB-UHFFFAOYSA-N
Compound name
methyl 2-bromo-2-(4-fluorophenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

232
Patents

245.96918 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.976456 144.0
[M+Na]+ 268.958398 155.1
[M-H]- 244.961904 149.1
[M+NH4]+ 264.003003 164.9
[M+K]+ 284.932338 145.0
[M+H-H2O]+ 228.966440 143.3
[M+HCOO]- 290.967381 163.6
[M+CH3COO]- 304.983031 189.4
[M+Na-2H]- 266.943846 149.3
[M]+ 245.96863142 162.4
[M]- 245.96972858 162.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe