CID 155529

2-propylthietane

Structural Information

Molecular Formula
C6H12S
SMILES
CCCC1CCS1
InChI
InChI=1S/C6H12S/c1-2-3-6-4-5-7-6/h6H,2-5H2,1H3
InChIKey
GQBLJZKBAFSDSX-UHFFFAOYSA-N
Compound name
2-propylthietane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

94
Patents

116.06597 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.073246 116.9
[M+Na]+ 139.055188 122.2
[M-H]- 115.058694 120.4
[M+NH4]+ 134.099793 133.5
[M+K]+ 155.029128 124.2
[M+H-H2O]+ 99.063230 106.7
[M+HCOO]- 161.064171 133.7
[M+CH3COO]- 175.079821 173.0
[M+Na-2H]- 137.040636 120.4
[M]+ 116.06542142 125.9
[M]- 116.06651858 125.9
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