CID 230683

3-(4-hydroxyphenyl)butanoic acid

Structural Information

Molecular Formula
C10H12O3
SMILES
CC(CC(=O)O)C1=CC=C(C=C1)O
InChI
InChI=1S/C10H12O3/c1-7(6-10(12)13)8-2-4-9(11)5-3-8/h2-5,7,11H,6H2,1H3,(H,12,13)
InChIKey
JZOJWPRZSMYTTI-UHFFFAOYSA-N
Compound name
3-(4-hydroxyphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

168
Patents

180.07864 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08592 137.9
[M+Na]+ 203.06786 144.6
[M-H]- 179.07136 139.0
[M+NH4]+ 198.11246 156.5
[M+K]+ 219.04180 142.6
[M+H-H2O]+ 163.07590 132.6
[M+HCOO]- 225.07684 158.0
[M+CH3COO]- 239.09249 177.2
[M+Na-2H]- 201.05331 141.3
[M]+ 180.07809 137.1
[M]- 180.07919 137.1
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