CID 3073915

8-azaspiro(4.5)decane-7,9-dione, 8-(3-((3,4-dihydro-2h-1-benzothiopyran-8-yl)oxy)propyl)-

Structural Information

Molecular Formula
C21H27NO3S
SMILES
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCOC3=CC=CC4=C3SCCC4
InChI
InChI=1S/C21H27NO3S/c23-18-14-21(9-1-2-10-21)15-19(24)22(18)11-5-12-25-17-8-3-6-16-7-4-13-26-20(16)17/h3,6,8H,1-2,4-5,7,9-15H2
InChIKey
RSAOBDIUWLQOLB-UHFFFAOYSA-N
Compound name
8-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]-8-azaspiro[4.5]decane-7,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

373.17117 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.178446 189.8
[M+Na]+ 396.160388 193.8
[M-H]- 372.163894 196.0
[M+NH4]+ 391.204993 205.6
[M+K]+ 412.134328 188.6
[M+H-H2O]+ 356.168430 181.5
[M+HCOO]- 418.169371 198.5
[M+CH3COO]- 432.185021 197.8
[M+Na-2H]- 394.145836 187.6
[M]+ 373.17062142 186.5
[M]- 373.17171858 186.5
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