CID 90158955

2-bromo-5-(bromomethyl)-4-fluorobenzoic acid

Structural Information

Molecular Formula
C8H5Br2FO2
SMILES
C1=C(C(=CC(=C1C(=O)O)Br)F)CBr
InChI
InChI=1S/C8H5Br2FO2/c9-3-4-1-5(8(12)13)6(10)2-7(4)11/h1-2H,3H2,(H,12,13)
InChIKey
NSEGGQIJRVZYIX-UHFFFAOYSA-N
Compound name
2-bromo-5-(bromomethyl)-4-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

309.86404 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.87132 142.5
[M+Na]+ 332.85326 154.0
[M-H]- 308.85676 147.5
[M+NH4]+ 327.89786 160.8
[M+K]+ 348.82720 138.1
[M+H-H2O]+ 292.86130 149.8
[M+HCOO]- 354.86224 156.8
[M+CH3COO]- 368.87789 203.4
[M+Na-2H]- 330.83871 147.6
[M]+ 309.86349 175.5
[M]- 309.86459 175.5
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