CID 282460

Nsc135939

Structural Information

Molecular Formula
C8H6BrFO2
SMILES
C1=CC(=C(C(=C1)F)CBr)C(=O)O
InChI
InChI=1S/C8H6BrFO2/c9-4-6-5(8(11)12)2-1-3-7(6)10/h1-3H,4H2,(H,11,12)
InChIKey
MBDWCWUDDXKTDU-UHFFFAOYSA-N
Compound name
2-(bromomethyl)-3-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

231.95352 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.96080 138.8
[M+Na]+ 254.94274 151.0
[M-H]- 230.94624 143.1
[M+NH4]+ 249.98734 159.9
[M+K]+ 270.91668 139.8
[M+H-H2O]+ 214.95078 138.6
[M+HCOO]- 276.95172 158.3
[M+CH3COO]- 290.96737 185.0
[M+Na-2H]- 252.92819 144.7
[M]+ 231.95297 156.2
[M]- 231.95407 156.2
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