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
8
Annotation Hits

461
References

9307
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 155.2
[M+Na]+ 244.16718 159.7
[M-H]- 220.17068 158.4
[M+NH4]+ 239.21178 173.3
[M+K]+ 260.14112 158.6
[M+H-H2O]+ 204.17522 148.6
[M+HCOO]- 266.17616 176.3
[M+CH3COO]- 280.19181 197.0
[M+Na-2H]- 242.15263 156.5
[M]+ 221.17741 156.1
[M]- 221.17851 156.1
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