CID 3073940

153804-64-9

Structural Information

Molecular Formula
C21H27NO2S
SMILES
C1CC2=C(C(=CC=C2)OCC(CNCCCC3=CC=CC=C3)O)SC1
InChI
InChI=1S/C21H27NO2S/c23-19(15-22-13-5-9-17-7-2-1-3-8-17)16-24-20-12-4-10-18-11-6-14-25-21(18)20/h1-4,7-8,10,12,19,22-23H,5-6,9,11,13-16H2
InChIKey
XJPPEPXJMDIVJU-UHFFFAOYSA-N
Compound name
1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(3-phenylpropylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

357.17624 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.18352 183.4
[M+Na]+ 380.16546 194.7
[M+NH4]+ 375.21006 192.2
[M+K]+ 396.13940 184.1
[M-H]- 356.16896 188.7
[M+Na-2H]- 378.15091 190.4
[M]+ 357.17569 187.0
[M]- 357.17679 187.0
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

patents stripe