CID 77230579

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

Structural Information

Molecular Formula
C9H7BrClFO2
SMILES
COC(=O)C(C1=C(C=C(C=C1)F)Cl)Br
InChI
InChI=1S/C9H7BrClFO2/c1-14-9(13)8(10)6-3-2-5(12)4-7(6)11/h2-4,8H,1H3
InChIKey
MAFZXXZQECZWQZ-UHFFFAOYSA-N
Compound name
methyl 2-bromo-2-(2-chloro-4-fluorophenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

279.9302 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.937476 146.8
[M+Na]+ 302.919418 159.9
[M-H]- 278.922924 152.3
[M+NH4]+ 297.964023 167.7
[M+K]+ 318.893358 147.7
[M+H-H2O]+ 262.927460 147.2
[M+HCOO]- 324.928401 162.2
[M+CH3COO]- 338.944051 194.0
[M+Na-2H]- 300.904866 151.4
[M]+ 279.92965142 167.6
[M]- 279.93074858 167.6
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