CID 373835

1,4,7-trithiacyclononane

Structural Information

Molecular Formula
C6H12S3
SMILES
C1CSCCSCCS1
InChI
InChI=1S/C6H12S3/c1-2-8-5-6-9-4-3-7-1/h1-6H2
InChIKey
PQNPKQVPJAHPSB-UHFFFAOYSA-N
Compound name
1,4,7-trithionane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

28
References

605
Patents

180.01012 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.01740 183.5
[M+Na]+ 202.99934 186.3
[M-H]- 179.00284 184.0
[M+NH4]+ 198.04394 184.2
[M+K]+ 218.97328 184.2
[M+H-H2O]+ 163.00738 176.2
[M+HCOO]- 225.00832 185.1
[M+CH3COO]- 239.02397 185.9
[M+Na-2H]- 200.98479 187.4
[M]+ 180.00957 184.5
[M]- 180.01067 184.5
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