CID 37826

2-tert-butyl-1,3-dithiolane

Structural Information

Molecular Formula
C7H14S2
SMILES
CC(C)(C)C1SCCS1
InChI
InChI=1S/C7H14S2/c1-7(2,3)6-8-4-5-9-6/h6H,4-5H2,1-3H3
InChIKey
MAHMEFGWYVMBGW-UHFFFAOYSA-N
Compound name
2-tert-butyl-1,3-dithiolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

162.0537 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.06098 135.2
[M+Na]+ 185.04292 142.6
[M-H]- 161.04642 138.7
[M+NH4]+ 180.08752 158.7
[M+K]+ 201.01686 140.5
[M+H-H2O]+ 145.05096 130.9
[M+HCOO]- 207.05190 145.9
[M+CH3COO]- 221.06755 175.0
[M+Na-2H]- 183.02837 134.9
[M]+ 162.05315 135.1
[M]- 162.05425 135.1
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