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

90
Patents

323.87967 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.886946 145.4
[M+Na]+ 346.868888 157.1
[M-H]- 322.872394 151.5
[M+NH4]+ 341.913493 164.0
[M+K]+ 362.842828 141.8
[M+H-H2O]+ 306.876930 152.6
[M+HCOO]- 368.877871 160.7
[M+CH3COO]- 382.893521 207.1
[M+Na-2H]- 344.854336 150.6
[M]+ 323.87912142 180.1
[M]- 323.88021858 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