CID 53410195

1071455-00-9

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

231.95352 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.96080 140.1
[M+Na]+ 254.94274 151.1
[M-H]- 230.94624 144.0
[M+NH4]+ 249.98734 160.7
[M+K]+ 270.91668 140.3
[M+H-H2O]+ 214.95078 139.7
[M+HCOO]- 276.95172 158.6
[M+CH3COO]- 290.96737 184.8
[M+Na-2H]- 252.92819 145.4
[M]+ 231.95297 156.4
[M]- 231.95407 156.4
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