CID 3073942

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

Structural Information

Molecular Formula
C22H31NO2S
SMILES
C1CC2=C(C(=CC=C2)OCC(CNC34CC5CC(C3)CC(C5)C4)O)SC1
InChI
InChI=1S/C22H31NO2S/c24-19(14-25-20-5-1-3-18-4-2-6-26-21(18)20)13-23-22-10-15-7-16(11-22)9-17(8-15)12-22/h1,3,5,15-17,19,23-24H,2,4,6-14H2
InChIKey
JDUNQERGDLUNNI-UHFFFAOYSA-N
Compound name
1-(1-adamantylamino)-3-(3,4-dihydro-2H-thiochromen-8-yloxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

373.20755 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.21483 174.9
[M+Na]+ 396.19677 171.8
[M-H]- 372.20027 169.7
[M+NH4]+ 391.24137 193.1
[M+K]+ 412.17071 167.7
[M+H-H2O]+ 356.20481 166.5
[M+HCOO]- 418.20575 171.4
[M+CH3COO]- 432.22140 178.8
[M+Na-2H]- 394.18222 183.5
[M]+ 373.20700 174.1
[M]- 373.20810 174.1
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