CID 86722851

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

Structural Information

Molecular Formula
C9H7Br2FO2
SMILES
COC(=O)C1=CC(=C(C=C1CBr)Br)F
InChI
InChI=1S/C9H7Br2FO2/c1-14-9(13)6-3-8(12)7(11)2-5(6)4-10/h2-3H,4H2,1H3
InChIKey
RIHSXWWSNRLBDS-UHFFFAOYSA-N
Compound name
methyl 4-bromo-2-(bromomethyl)-5-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

112
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 145.4
[M+Na]+ 346.86889 157.1
[M-H]- 322.87239 151.5
[M+NH4]+ 341.91349 164.0
[M+K]+ 362.84283 141.8
[M+H-H2O]+ 306.87693 152.6
[M+HCOO]- 368.87787 160.7
[M+CH3COO]- 382.89352 207.1
[M+Na-2H]- 344.85434 150.6
[M]+ 323.87912 180.1
[M]- 323.88022 180.1
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