CID 827401

2h-thiopyran-4-ol, tetrahydro-4-(2-chlorophenyl)-3-((dimethylamino)methyl)-, hydrochloride, trans-(+-)-

Structural Information

Molecular Formula
C14H20ClNOS
SMILES
CN(C)C[C@H]1CSCC[C@]1(C2=CC=CC=C2Cl)O
InChI
InChI=1S/C14H20ClNOS/c1-16(2)9-11-10-18-8-7-14(11,17)12-5-3-4-6-13(12)15/h3-6,11,17H,7-10H2,1-2H3/t11-,14-/m0/s1
InChIKey
FBNMNJLSOXDEEC-FZMZJTMJSA-N
Compound name
(3R,4S)-4-(2-chlorophenyl)-3-[(dimethylamino)methyl]thian-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.0954 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.10268 161.9
[M+Na]+ 308.08462 167.8
[M-H]- 284.08812 168.0
[M+NH4]+ 303.12922 180.7
[M+K]+ 324.05856 163.2
[M+H-H2O]+ 268.09266 156.4
[M+HCOO]- 330.09360 172.5
[M+CH3COO]- 344.10925 200.0
[M+Na-2H]- 306.07007 163.1
[M]+ 285.09485 162.3
[M]- 285.09595 162.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.