CID 33610

2-tert-butyl-2-methyl-1,3-dithiolane

Structural Information

Molecular Formula
C8H16S2
SMILES
CC1(SCCS1)C(C)(C)C
InChI
InChI=1S/C8H16S2/c1-7(2,3)8(4)9-5-6-10-8/h5-6H2,1-4H3
InChIKey
DPULANMYKUCCQX-UHFFFAOYSA-N
Compound name
2-tert-butyl-2-methyl-1,3-dithiolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

176.06934 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.07662 137.8
[M+Na]+ 199.05856 145.4
[M-H]- 175.06206 141.1
[M+NH4]+ 194.10316 162.6
[M+K]+ 215.03250 143.2
[M+H-H2O]+ 159.06660 134.3
[M+HCOO]- 221.06754 148.1
[M+CH3COO]- 235.08319 177.5
[M+Na-2H]- 197.04401 138.7
[M]+ 176.06879 138.4
[M]- 176.06989 138.4
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