CID 22148

2,2,4-trimethyl-1,3-dithiolane

Structural Information

Molecular Formula
C6H12S2
SMILES
CC1CSC(S1)(C)C
InChI
InChI=1S/C6H12S2/c1-5-4-7-6(2,3)8-5/h5H,4H2,1-3H3
InChIKey
CRVLTUAGMFKJEA-UHFFFAOYSA-N
Compound name
2,2,4-trimethyl-1,3-dithiolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

148.03804 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.045316 126.7
[M+Na]+ 171.027258 135.5
[M-H]- 147.030764 130.5
[M+NH4]+ 166.071863 152.7
[M+K]+ 187.001198 133.4
[M+H-H2O]+ 131.035300 123.3
[M+HCOO]- 193.036241 138.9
[M+CH3COO]- 207.051891 173.1
[M+Na-2H]- 169.012706 127.2
[M]+ 148.03749142 127.5
[M]- 148.03858858 127.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe