CID 169502269

5-hydroxytapentadol

Structural Information

Molecular Formula
C14H23NO2
SMILES
CC[C@@H](C1=CC(=CC(=C1)O)O)[C@@H](C)CN(C)C
InChI
InChI=1S/C14H23NO2/c1-5-14(10(2)9-15(3)4)11-6-12(16)8-13(17)7-11/h6-8,10,14,16-17H,5,9H2,1-4H3/t10-,14+/m0/s1
InChIKey
ZIJVBZKEONXFCA-IINYFYTJSA-N
Compound name
5-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

237.17288 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.180156 158.2
[M+Na]+ 260.162098 163.2
[M-H]- 236.165604 160.3
[M+NH4]+ 255.206703 175.2
[M+K]+ 276.136038 161.7
[M+H-H2O]+ 220.170140 151.9
[M+HCOO]- 282.171081 178.0
[M+CH3COO]- 296.186731 197.8
[M+Na-2H]- 258.147546 158.3
[M]+ 237.17233142 159.0
[M]- 237.17342858 159.0
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

No patent data available for this compound.