CID 71159880

N-demethyltapentadol

Structural Information

Molecular Formula
C13H21NO
SMILES
CC[C@@H](C1=CC(=CC=C1)O)[C@@H](C)CNC
InChI
InChI=1S/C13H21NO/c1-4-13(10(2)9-14-3)11-6-5-7-12(15)8-11/h5-8,10,13-15H,4,9H2,1-3H3/t10-,13+/m0/s1
InChIKey
PQQINTFVECNXLC-GXFFZTMASA-N
Compound name
3-[(2R,3R)-2-methyl-1-(methylamino)pentan-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

1
Patents

207.16231 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.16959 150.9
[M+Na]+ 230.15153 155.7
[M-H]- 206.15503 152.7
[M+NH4]+ 225.19613 168.9
[M+K]+ 246.12547 153.3
[M+H-H2O]+ 190.15957 144.6
[M+HCOO]- 252.16051 171.8
[M+CH3COO]- 266.17616 190.5
[M+Na-2H]- 228.13698 153.4
[M]+ 207.16176 150.1
[M]- 207.16286 150.1
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