CID 3073939

8-((2-hydroxy-3-((4-phenylbutyl)amino)propyl)oxy)thiochroman

Structural Information

Molecular Formula
C22H29NO2S
SMILES
C1CC2=C(C(=CC=C2)OCC(CNCCCCC3=CC=CC=C3)O)SC1
InChI
InChI=1S/C22H29NO2S/c24-20(16-23-14-5-4-10-18-8-2-1-3-9-18)17-25-21-13-6-11-19-12-7-15-26-22(19)21/h1-3,6,8-9,11,13,20,23-24H,4-5,7,10,12,14-17H2
InChIKey
RCQQFYSDEZXXHW-UHFFFAOYSA-N
Compound name
1-(3,4-dihydro-2H-thiochromen-8-yloxy)-3-(4-phenylbutylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

371.1919 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.19918 186.5
[M+Na]+ 394.18112 188.2
[M-H]- 370.18462 190.3
[M+NH4]+ 389.22572 198.5
[M+K]+ 410.15506 182.2
[M+H-H2O]+ 354.18916 177.8
[M+HCOO]- 416.19010 199.0
[M+CH3COO]- 430.20575 216.2
[M+Na-2H]- 392.16657 188.0
[M]+ 371.19135 186.6
[M]- 371.19245 186.6
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