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 182.3
[M+Na]+ 380.16546 184.4
[M-H]- 356.16896 186.3
[M+NH4]+ 375.21006 194.9
[M+K]+ 396.13940 178.6
[M+H-H2O]+ 340.17350 173.8
[M+HCOO]- 402.17444 195.2
[M+CH3COO]- 416.19009 213.3
[M+Na-2H]- 378.15091 184.2
[M]+ 357.17569 182.1
[M]- 357.17679 182.1
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