CID 3088841

119558-30-4

Structural Information

Molecular Formula
C15H23NO2S
SMILES
CN(C)C[C@H]1CSCC[C@]1(C2=CC=CC=C2OC)O
InChI
InChI=1S/C15H23NO2S/c1-16(2)10-12-11-19-9-8-15(12,17)13-6-4-5-7-14(13)18-3/h4-7,12,17H,8-11H2,1-3H3/t12-,15-/m0/s1
InChIKey
RUZOBACCSBPHON-WFASDCNBSA-N
Compound name
(3R,4S)-3-[(dimethylamino)methyl]-4-(2-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]+ 282.152236 164.1
[M+Na]+ 304.134178 168.7
[M-H]- 280.137684 170.0
[M+NH4]+ 299.178783 182.0
[M+K]+ 320.108118 166.2
[M+H-H2O]+ 264.142220 157.3
[M+HCOO]- 326.143161 179.0
[M+CH3COO]- 340.158811 201.3
[M+Na-2H]- 302.119626 165.4
[M]+ 281.14441142 164.2
[M]- 281.14550858 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.