CID 9838022

Tapentadol

Structural Information

Molecular Formula
C14H23NO
SMILES
CC[C@@H](C1=CC(=CC=C1)O)[C@@H](C)CN(C)C
InChI
InChI=1S/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3/t11-,14+/m0/s1
InChIKey
KWTWDQCKEHXFFR-SMDDNHRTSA-N
Compound name
3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

461
References

9073
Patents

221.17796 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.18524 154.6
[M+Na]+ 244.16718 165.1
[M+NH4]+ 239.21178 162.6
[M+K]+ 260.14112 159.4
[M-H]- 220.17068 157.0
[M+Na-2H]- 242.15263 160.0
[M]+ 221.17741 156.7
[M]- 221.17851 156.7
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