CID 84075998

2-thiaspiro[3.3]heptan-6-one

Structural Information

Molecular Formula
C6H8OS
SMILES
C1C(=O)CC12CSC2
InChI
InChI=1S/C6H8OS/c7-5-1-6(2-5)3-8-4-6/h1-4H2
InChIKey
WBGYUYFPXZSJHP-UHFFFAOYSA-N
Compound name
2-thiaspiro[3.3]heptan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

128.02959 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.03687 108.5
[M+Na]+ 151.01881 113.0
[M-H]- 127.02231 113.9
[M+NH4]+ 146.06341 119.3
[M+K]+ 166.99275 117.4
[M+H-H2O]+ 111.02685 95.5
[M+HCOO]- 173.02779 123.3
[M+CH3COO]- 187.04344 182.3
[M+Na-2H]- 149.00426 114.0
[M]+ 128.02904 124.3
[M]- 128.03014 124.3
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

No patent data available for this compound.