CID 2736514

4858-28-0

Structural Information

Molecular Formula

C₈H₁₄N₂S₃

SMILES

CCCCCCSC1=NNC(=S)S1

InChI

InChI=1S/C8H14N2S3/c1-2-3-4-5-6-12-8-10-9-7(11)13-8/h2-6H2,1H3,(H,9,11)

InChIKey

PXZAXJQJAWDCKS-UHFFFAOYSA-N

Compound name

5-hexylsulfanyl-3H-1,3,4-thiadiazole-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 234.0319 Da
Monoisotopic Mass: 4.2
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]+	235.03918	148.3
[M+Na]+	257.02112	157.6
[M+NH4]+	252.06572	156.5
[M+K]+	272.99506	147.4
[M-H]-	233.02462	149.1
[M+Na-2H]-	255.00657	149.8
[M]+	234.03135	151.0
[M]-	234.03245	151.0

Literature stripe

literature stripe

Patent stripe

patents stripe