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]+ 129.036866 108.5
[M+Na]+ 151.018808 113.0
[M-H]- 127.022314 113.9
[M+NH4]+ 146.063413 119.3
[M+K]+ 166.992748 117.4
[M+H-H2O]+ 111.026850 95.5
[M+HCOO]- 173.027791 123.3
[M+CH3COO]- 187.043441 182.3
[M+Na-2H]- 149.004256 114.0
[M]+ 128.02904142 124.3
[M]- 128.03013858 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.