CID 90037751

2-thiaspiro[3.5]nonan-7-one

Structural Information

Molecular Formula
C8H12OS
SMILES
C1CC2(CCC1=O)CSC2
InChI
InChI=1S/C8H12OS/c9-7-1-3-8(4-2-7)5-10-6-8/h1-6H2
InChIKey
CVEPOMCOBKPWOE-UHFFFAOYSA-N
Compound name
2-thiaspiro[3.5]nonan-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

156.06088 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.06816 124.0
[M+Na]+ 179.05010 128.6
[M-H]- 155.05360 129.1
[M+NH4]+ 174.09470 140.9
[M+K]+ 195.02404 130.0
[M+H-H2O]+ 139.05814 114.3
[M+HCOO]- 201.05908 138.2
[M+CH3COO]- 215.07473 176.2
[M+Na-2H]- 177.03555 128.5
[M]+ 156.06033 129.2
[M]- 156.06143 129.2
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