CID 220801

Ethyl 3-hydroxy-3-phenylbutanoate

Structural Information

Molecular Formula
C12H16O3
SMILES
CCOC(=O)CC(C)(C1=CC=CC=C1)O
InChI
InChI=1S/C12H16O3/c1-3-15-11(13)9-12(2,14)10-7-5-4-6-8-10/h4-8,14H,3,9H2,1-2H3
InChIKey
RBHSZNSXPDPHSH-UHFFFAOYSA-N
Compound name
ethyl 3-hydroxy-3-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

23
Patents

208.10994 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.117216 147.0
[M+Na]+ 231.099158 153.2
[M-H]- 207.102664 149.1
[M+NH4]+ 226.143763 165.2
[M+K]+ 247.073098 151.5
[M+H-H2O]+ 191.107200 141.4
[M+HCOO]- 253.108141 167.4
[M+CH3COO]- 267.123791 183.4
[M+Na-2H]- 229.084606 152.6
[M]+ 208.10939142 148.6
[M]- 208.11048858 148.6
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