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

9
Patents

180.07864 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.085916 137.8
[M+Na]+ 203.067858 144.7
[M-H]- 179.071364 138.8
[M+NH4]+ 198.112463 156.4
[M+K]+ 219.041798 142.2
[M+H-H2O]+ 163.075900 132.4
[M+HCOO]- 225.076841 158.9
[M+CH3COO]- 239.092491 176.3
[M+Na-2H]- 201.053306 142.5
[M]+ 180.07809142 137.6
[M]- 180.07918858 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