CID 162738213

3-(4-bromo-3-fluorophenyl)-3,3-difluoropropanoic acid

Structural Information

Molecular Formula
C9H6BrF3O2
SMILES
C1=CC(=C(C=C1C(CC(=O)O)(F)F)F)Br
InChI
InChI=1S/C9H6BrF3O2/c10-6-2-1-5(3-7(6)11)9(12,13)4-8(14)15/h1-3H,4H2,(H,14,15)
InChIKey
JESPIVWPXQDZBL-UHFFFAOYSA-N
Compound name
3-(4-bromo-3-fluorophenyl)-3,3-difluoropropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

281.95032 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.957596 152.1
[M+Na]+ 304.939538 164.2
[M-H]- 280.943044 153.7
[M+NH4]+ 299.984143 171.1
[M+K]+ 320.913478 152.2
[M+H-H2O]+ 264.947580 150.2
[M+HCOO]- 326.948521 167.6
[M+CH3COO]- 340.964171 193.4
[M+Na-2H]- 302.924986 156.6
[M]+ 281.94977142 166.8
[M]- 281.95086858 166.8
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