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 156.8
[M+Na]+ 274.12360 161.2
[M-H]- 250.12710 162.6
[M+NH4]+ 269.16820 175.8
[M+K]+ 290.09754 158.3
[M+H-H2O]+ 234.13164 150.1
[M+HCOO]- 296.13258 171.9
[M+CH3COO]- 310.14823 195.1
[M+Na-2H]- 272.10905 159.0
[M]+ 251.13383 154.8
[M]- 251.13493 154.8
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.