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]+ 264.96703 146.7
[M+Na]+ 286.94897 159.2
[M-H]- 262.95247 149.7
[M+NH4]+ 281.99357 166.6
[M+K]+ 302.92291 147.3
[M+H-H2O]+ 246.95701 145.4
[M+HCOO]- 308.95795 164.7
[M+CH3COO]- 322.97360 191.6
[M+Na-2H]- 284.93442 150.6
[M]+ 263.95920 163.5
[M]- 263.96030 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.