CID 165137966

Methyl 4-bromo-2-(bromomethyl)-3-fluorobenzoate

Structural Information

Molecular Formula
C9H7Br2FO2
SMILES
COC(=O)C1=C(C(=C(C=C1)Br)F)CBr
InChI
InChI=1S/C9H7Br2FO2/c1-14-9(13)5-2-3-7(11)8(12)6(5)4-10/h2-3H,4H2,1H3
InChIKey
AKJGILMPOGNWQC-UHFFFAOYSA-N
Compound name
methyl 4-bromo-2-(bromomethyl)-3-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

323.87967 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.88695 154.0
[M+Na]+ 346.86889 149.0
[M+NH4]+ 341.91349 155.3
[M+K]+ 362.84283 155.2
[M-H]- 322.87239 153.6
[M+Na-2H]- 344.85434 154.6
[M]+ 323.87912 152.0
[M]- 323.88022 152.0
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