CID 3088843

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

Structural Information

Molecular Formula
C15H23NO2S
SMILES
CN(C)C[C@H]1CSCC[C@]1(C2=CC=C(C=C2)OC)O
InChI
InChI=1S/C15H23NO2S/c1-16(2)10-13-11-19-9-8-15(13,17)12-4-6-14(18-3)7-5-12/h4-7,13,17H,8-11H2,1-3H3/t13-,15+/m0/s1
InChIKey
NQBWJBGFNBROMC-DZGCQCFKSA-N
Compound name
(3R,4S)-3-[(dimethylamino)methyl]-4-(4-methoxyphenyl)thian-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.14496 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.15224 164.1
[M+Na]+ 304.13418 168.7
[M-H]- 280.13768 170.0
[M+NH4]+ 299.17878 182.0
[M+K]+ 320.10812 166.2
[M+H-H2O]+ 264.14222 157.3
[M+HCOO]- 326.14316 179.0
[M+CH3COO]- 340.15881 201.3
[M+Na-2H]- 302.11963 165.4
[M]+ 281.14441 164.2
[M]- 281.14551 164.2
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.