CID 3056578

N-bisdesmethyl tramadol

Structural Information

Molecular Formula
C14H21NO2
SMILES
COC1=CC=CC(=C1)C2(CCCCC2CN)O
InChI
InChI=1S/C14H21NO2/c1-17-13-7-4-6-11(9-13)14(16)8-3-2-5-12(14)10-15/h4,6-7,9,12,16H,2-3,5,8,10,15H2,1H3
InChIKey
QNPPIKMBCJUUTG-UHFFFAOYSA-N
Compound name
2-(aminomethyl)-1-(3-methoxyphenyl)cyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

14
Patents

235.15723 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.16451 155.2
[M+Na]+ 258.14645 160.3
[M-H]- 234.14995 159.6
[M+NH4]+ 253.19105 173.7
[M+K]+ 274.12039 157.1
[M+H-H2O]+ 218.15449 148.7
[M+HCOO]- 280.15543 174.7
[M+CH3COO]- 294.17108 190.7
[M+Na-2H]- 256.13190 158.9
[M]+ 235.15668 150.5
[M]- 235.15778 150.5
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