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]+ 350.21483 166.9
[M+Na]+ 372.19677 168.5
[M-H]- 348.20027 168.5
[M+NH4]+ 367.24137 172.7
[M+K]+ 388.17071 167.4
[M+H-H2O]+ 332.20481 162.4
[M+HCOO]- 394.20575 170.8
[M+CH3COO]- 408.22140 169.4
[M+Na-2H]- 370.18222 164.8
[M]+ 349.20700 164.2
[M]- 349.20810 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