CID 38719

40951-19-7

Structural Information

Molecular Formula
C10H12O3
SMILES
C1=CC=C(C=C1)C(CC(=O)O)CO
InChI
InChI=1S/C10H12O3/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)
InChIKey
SNIJITOETJVRFY-UHFFFAOYSA-N
Compound name
4-hydroxy-3-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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 138.7
[M+Na]+ 203.06786 144.4
[M-H]- 179.07136 139.3
[M+NH4]+ 198.11246 156.9
[M+K]+ 219.04180 142.4
[M+H-H2O]+ 163.07590 133.1
[M+HCOO]- 225.07684 158.8
[M+CH3COO]- 239.09249 176.0
[M+Na-2H]- 201.05331 142.8
[M]+ 180.07809 137.5
[M]- 180.07919 137.5
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