CID 84711092

876729-39-4

Structural Information

Molecular Formula
C9H8BrClO2
SMILES
C1=CC(=C(C(=C1)Br)CCC(=O)O)Cl
InChI
InChI=1S/C9H8BrClO2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-3H,4-5H2,(H,12,13)
InChIKey
NPDBTJCHLWJKCY-UHFFFAOYSA-N
Compound name
3-(2-bromo-6-chlorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

261.9396 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.94688 144.1
[M+Na]+ 284.92882 156.9
[M-H]- 260.93232 149.4
[M+NH4]+ 279.97342 165.0
[M+K]+ 300.90276 143.8
[M+H-H2O]+ 244.93686 145.5
[M+HCOO]- 306.93780 159.9
[M+CH3COO]- 320.95345 188.9
[M+Na-2H]- 282.91427 149.9
[M]+ 261.93905 164.7
[M]- 261.94015 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