CID 827329

2h-thipyran-4-ol, tetrahydro-3-((dimethylamino)methyl)-4-phenyl-, hydrochloride, trans-(+-)-

Structural Information

Molecular Formula
C14H21NOS
SMILES
CN(C)C[C@H]1CSCC[C@]1(C2=CC=CC=C2)O
InChI
InChI=1S/C14H21NOS/c1-15(2)10-13-11-17-9-8-14(13,16)12-6-4-3-5-7-12/h3-7,13,16H,8-11H2,1-2H3/t13-,14+/m0/s1
InChIKey
HZTKLYGFXYAAIP-UONOGXRCSA-N
Compound name
(3R,4S)-3-[(dimethylamino)methyl]-4-phenylthian-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.13438 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.14166 156.7
[M+Na]+ 274.12360 167.7
[M+NH4]+ 269.16820 167.8
[M+K]+ 290.09754 157.0
[M-H]- 250.12710 161.9
[M+Na-2H]- 272.10905 165.6
[M]+ 251.13383 160.4
[M]- 251.13493 160.4
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.