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
4
Annotation Hits

1
References

131
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

literature stripe

Patent stripe

patents stripe