CID 117416386

3-(4-bromo-2,3-difluorophenyl)propanoic acid

Structural Information

Molecular Formula
C9H7BrF2O2
SMILES
C1=CC(=C(C(=C1CCC(=O)O)F)F)Br
InChI
InChI=1S/C9H7BrF2O2/c10-6-3-1-5(2-4-7(13)14)8(11)9(6)12/h1,3H,2,4H2,(H,13,14)
InChIKey
GRIJVMWMDXSERE-UHFFFAOYSA-N
Compound name
3-(4-bromo-2,3-difluorophenyl)propanoic 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 146.7
[M+Na]+ 286.948968 159.2
[M-H]- 262.952474 149.7
[M+NH4]+ 281.993573 166.6
[M+K]+ 302.922908 147.3
[M+H-H2O]+ 246.957010 145.4
[M+HCOO]- 308.957951 164.7
[M+CH3COO]- 322.973601 191.6
[M+Na-2H]- 284.934416 150.6
[M]+ 263.95920142 163.5
[M]- 263.96029858 163.5
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.