CID 3073941

8-((3-((cyclooctyl)amino)-2-hydroxypropyl)oxy)thiochroman

Structural Information

Molecular Formula
C20H31NO2S
SMILES
C1CCCC(CCC1)NCC(COC2=CC=CC3=C2SCCC3)O
InChI
InChI=1S/C20H31NO2S/c22-18(14-21-17-10-4-2-1-3-5-11-17)15-23-19-12-6-8-16-9-7-13-24-20(16)19/h6,8,12,17-18,21-22H,1-5,7,9-11,13-15H2
InChIKey
OLVILOOXONHLSW-UHFFFAOYSA-N
Compound name
1-(cyclooctylamino)-3-(3,4-dihydro-2H-thiochromen-8-yloxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

349.20755 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.214826 166.9
[M+Na]+ 372.196768 168.5
[M-H]- 348.200274 168.5
[M+NH4]+ 367.241373 172.7
[M+K]+ 388.170708 167.4
[M+H-H2O]+ 332.204810 162.4
[M+HCOO]- 394.205751 170.8
[M+CH3COO]- 408.221401 169.4
[M+Na-2H]- 370.182216 164.8
[M]+ 349.20700142 164.2
[M]- 349.20809858 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

patents stripe