CID 83721703

3-(3-bromo-5-hydroxyphenyl)propanoic acid

Structural Information

Molecular Formula
C9H9BrO3
SMILES
C1=C(C=C(C=C1O)Br)CCC(=O)O
InChI
InChI=1S/C9H9BrO3/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,11H,1-2H2,(H,12,13)
InChIKey
RGVAXIBCLQNHHQ-UHFFFAOYSA-N
Compound name
3-(3-bromo-5-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.97351 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.980786 143.3
[M+Na]+ 266.962728 154.4
[M-H]- 242.966234 147.3
[M+NH4]+ 262.007333 163.2
[M+K]+ 282.936668 143.0
[M+H-H2O]+ 226.970770 143.6
[M+HCOO]- 288.971711 162.1
[M+CH3COO]- 302.987361 184.9
[M+Na-2H]- 264.948176 148.8
[M]+ 243.97296142 161.6
[M]- 243.97405858 161.6
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.