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]+ 252.141656 156.8
[M+Na]+ 274.123598 161.2
[M-H]- 250.127104 162.6
[M+NH4]+ 269.168203 175.8
[M+K]+ 290.097538 158.3
[M+H-H2O]+ 234.131640 150.1
[M+HCOO]- 296.132581 171.9
[M+CH3COO]- 310.148231 195.1
[M+Na-2H]- 272.109046 159.0
[M]+ 251.13383142 154.8
[M]- 251.13492858 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.