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]+ 264.96703 148.9
[M+Na]+ 286.94897 160.2
[M-H]- 262.95247 151.5
[M+NH4]+ 281.99357 168.4
[M+K]+ 302.92291 148.6
[M+H-H2O]+ 246.95701 147.9
[M+HCOO]- 308.95795 165.5
[M+CH3COO]- 322.97360 189.7
[M+Na-2H]- 284.93442 154.7
[M]+ 263.95920 164.6
[M]- 263.96030 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.