CID 17696

2,4,6-trimethyl-1,3,5-trithiane

Structural Information

Molecular Formula
C6H12S3
SMILES
CC1SC(SC(S1)C)C
InChI
InChI=1S/C6H12S3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3
InChIKey
XQVYLDFSPBXACS-UHFFFAOYSA-N
Compound name
2,4,6-trimethyl-1,3,5-trithiane
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1
References

150
Patents

180.01012 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.01740 130.9
[M+Na]+ 202.99934 138.1
[M-H]- 179.00284 133.4
[M+NH4]+ 198.04394 151.4
[M+K]+ 218.97328 133.3
[M+H-H2O]+ 163.00738 126.0
[M+HCOO]- 225.00832 134.8
[M+CH3COO]- 239.02397 180.7
[M+Na-2H]- 200.98479 129.4
[M]+ 180.00957 128.7
[M]- 180.01067 128.7
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

No patent data available for this compound.