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: 581
Patents: 180.01012 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	181.01740	173.9
[M+Na]+	202.99934	175.2
[M+NH4]+	198.04394	175.5
[M+K]+	218.97328	173.1
[M-H]-	179.00284	174.5
[M+Na-2H]-	200.98479	173.9
[M]+	180.00957	174.5
[M]-	180.01067	174.5

Literature stripe

literature stripe

Patent stripe

patents stripe