CID 9816106

O,n-didesmethyltramadol

Structural Information

Molecular Formula
C14H21NO2
SMILES
CNC[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)O)O
InChI
InChI=1S/C14H21NO2/c1-15-10-12-5-2-3-8-14(12,17)11-6-4-7-13(16)9-11/h4,6-7,9,12,15-17H,2-3,5,8,10H2,1H3/t12-,14+/m1/s1
InChIKey
CJXNQQLTDXASSR-OCCSQVGLSA-N
Compound name
3-[(1R,2R)-1-hydroxy-2-(methylaminomethyl)cyclohexyl]phenol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

3
References

26
Patents

235.15723 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.16451 154.9
[M+Na]+ 258.14645 159.6
[M-H]- 234.14995 158.4
[M+NH4]+ 253.19105 172.9
[M+K]+ 274.12039 155.8
[M+H-H2O]+ 218.15449 148.7
[M+HCOO]- 280.15543 173.5
[M+CH3COO]- 294.17108 188.9
[M+Na-2H]- 256.13190 159.2
[M]+ 235.15668 149.3
[M]- 235.15778 149.3
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