CID 58221928

3-(2-bromo-5-chlorophenyl)propanoic acid

Structural Information

Molecular Formula
C9H8BrClO2
SMILES
C1=CC(=C(C=C1Cl)CCC(=O)O)Br
InChI
InChI=1S/C9H8BrClO2/c10-8-3-2-7(11)5-6(8)1-4-9(12)13/h2-3,5H,1,4H2,(H,12,13)
InChIKey
OLEPCMSCBNSTMU-UHFFFAOYSA-N
Compound name
3-(2-bromo-5-chlorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

261.9396 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.946876 144.1
[M+Na]+ 284.928818 156.9
[M-H]- 260.932324 149.4
[M+NH4]+ 279.973423 165.0
[M+K]+ 300.902758 143.8
[M+H-H2O]+ 244.936860 145.5
[M+HCOO]- 306.937801 159.9
[M+CH3COO]- 320.953451 188.9
[M+Na-2H]- 282.914266 149.9
[M]+ 261.93905142 164.7
[M]- 261.94014858 164.7
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