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

31
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 122.8
[M+Na]+ 151.05520 133.2
[M+NH4]+ 146.09980 133.3
[M+K]+ 167.02914 128.1
[M-H]- 127.05870 131.5
[M+Na-2H]- 149.04065 130.3
[M]+ 128.06543 128.2
[M]- 128.06653 128.2
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