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

7
Patents

373.17117 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.17845 189.8
[M+Na]+ 396.16039 193.8
[M-H]- 372.16389 196.0
[M+NH4]+ 391.20499 205.6
[M+K]+ 412.13433 188.6
[M+H-H2O]+ 356.16843 181.5
[M+HCOO]- 418.16937 198.5
[M+CH3COO]- 432.18502 197.8
[M+Na-2H]- 394.14584 187.6
[M]+ 373.17062 186.5
[M]- 373.17172 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