CID 84711316

3-(4-bromophenyl)-3,3-difluoropropanoic acid

Structural Information

Molecular Formula
C9H7BrF2O2
SMILES
C1=CC(=CC=C1C(CC(=O)O)(F)F)Br
InChI
InChI=1S/C9H7BrF2O2/c10-7-3-1-6(2-4-7)9(11,12)5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKey
VDQAMIUOGUICHQ-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-3,3-difluoropropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.95975 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.967026 148.9
[M+Na]+ 286.948968 160.2
[M-H]- 262.952474 151.5
[M+NH4]+ 281.993573 168.4
[M+K]+ 302.922908 148.6
[M+H-H2O]+ 246.957010 147.9
[M+HCOO]- 308.957951 165.5
[M+CH3COO]- 322.973601 189.7
[M+Na-2H]- 284.934416 154.7
[M]+ 263.95920142 164.6
[M]- 263.96029858 164.6
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

No patent data available for this compound.