CID 565419

8-thiabicyclo[5.1.0]octane

Structural Information

Molecular Formula
C7H12S
SMILES
C1CCC2C(S2)CC1
InChI
InChI=1S/C7H12S/c1-2-4-6-7(8-6)5-3-1/h6-7H,1-5H2
InChIKey
JSFXOWVGCJQHLJ-UHFFFAOYSA-N
Compound name
8-thiabicyclo[5.1.0]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

128.06598 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.07326 115.9
[M+Na]+ 151.05520 121.2
[M-H]- 127.05870 121.5
[M+NH4]+ 146.09980 132.9
[M+K]+ 167.02914 123.4
[M+H-H2O]+ 111.06324 111.3
[M+HCOO]- 173.06418 131.0
[M+CH3COO]- 187.07983 128.5
[M+Na-2H]- 149.04065 120.9
[M]+ 128.06543 113.5
[M]- 128.06653 113.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe