CID 54058142

3-[3-(hydroxymethyl)phenyl]propanoic acid

Structural Information

Molecular Formula
C10H12O3
SMILES
C1=CC(=CC(=C1)CO)CCC(=O)O
InChI
InChI=1S/C10H12O3/c11-7-9-3-1-2-8(6-9)4-5-10(12)13/h1-3,6,11H,4-5,7H2,(H,12,13)
InChIKey
LXSSFCUTTCSBPV-UHFFFAOYSA-N
Compound name
3-[3-(hydroxymethyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

180.07864 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08592 137.8
[M+Na]+ 203.06786 144.7
[M-H]- 179.07136 138.8
[M+NH4]+ 198.11246 156.4
[M+K]+ 219.04180 142.2
[M+H-H2O]+ 163.07590 132.4
[M+HCOO]- 225.07684 158.9
[M+CH3COO]- 239.09249 176.3
[M+Na-2H]- 201.05331 142.5
[M]+ 180.07809 137.6
[M]- 180.07919 137.6
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

patents stripe