CID 171014467

Methyl 5-(bromomethyl)-4-chloro-2-fluorobenzoate

Structural Information

Molecular Formula
C9H7BrClFO2
SMILES
COC(=O)C1=C(C=C(C(=C1)CBr)Cl)F
InChI
InChI=1S/C9H7BrClFO2/c1-14-9(13)6-2-5(4-10)7(11)3-8(6)12/h2-3H,4H2,1H3
InChIKey
FIILFVMZHRHYKG-UHFFFAOYSA-N
Compound name
methyl 5-(bromomethyl)-4-chloro-2-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.9302 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.937476 145.9
[M+Na]+ 302.919418 160.1
[M-H]- 278.922924 151.7
[M+NH4]+ 297.964023 167.2
[M+K]+ 318.893358 147.6
[M+H-H2O]+ 262.927460 146.4
[M+HCOO]- 324.928401 162.3
[M+CH3COO]- 338.944051 194.3
[M+Na-2H]- 300.904866 151.0
[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

No patent data available for this compound.