CID 3581034

3-(3-bromophenoxy)propanoic acid

Structural Information

Molecular Formula
C9H9BrO3
SMILES
C1=CC(=CC(=C1)Br)OCCC(=O)O
InChI
InChI=1S/C9H9BrO3/c10-7-2-1-3-8(6-7)13-5-4-9(11)12/h1-3,6H,4-5H2,(H,11,12)
InChIKey
XXAKGQROEOIMKK-UHFFFAOYSA-N
Compound name
3-(3-bromophenoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

86
Patents

243.97351 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.980786 143.1
[M+Na]+ 266.962728 153.8
[M-H]- 242.966234 148.0
[M+NH4]+ 262.007333 163.4
[M+K]+ 282.936668 143.3
[M+H-H2O]+ 226.970770 143.1
[M+HCOO]- 288.971711 163.4
[M+CH3COO]- 302.987361 186.2
[M+Na-2H]- 264.948176 149.7
[M]+ 243.97296142 162.8
[M]- 243.97405858 162.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe