CID 65290

3-methyl-1,2,4-trithiane

Structural Information

Molecular Formula
C4H8S3
SMILES
CC1SCCSS1
InChI
InChI=1S/C4H8S3/c1-4-5-2-3-6-7-4/h4H,2-3H2,1H3
InChIKey
UXPUEXDAOSQIQS-UHFFFAOYSA-N
Compound name
3-methyl-1,2,4-trithiane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

105
Patents

151.97882 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.98610 124.4
[M+Na]+ 174.96804 131.1
[M-H]- 150.97154 126.7
[M+NH4]+ 170.01264 145.5
[M+K]+ 190.94198 126.9
[M+H-H2O]+ 134.97608 119.5
[M+HCOO]- 196.97702 129.1
[M+CH3COO]- 210.99267 136.2
[M+Na-2H]- 172.95349 124.8
[M]+ 151.97827 120.8
[M]- 151.97937 120.8
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