CID 574946

Octahydro-2h-thiochromene

Structural Information

Molecular Formula

C₉H₁₆S

SMILES

C1CCC2C(C1)CCCS2

InChI

InChI=1S/C9H16S/c1-2-6-9-8(4-1)5-3-7-10-9/h8-9H,1-7H2

InChIKey

ILOILTHGYLSHSI-UHFFFAOYSA-N

Compound name

3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 551
Patents: 156.09727 Da
Monoisotopic Mass: 3.1
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]+	157.10455	131.7
[M+Na]+	179.08649	142.6
[M+NH4]+	174.13109	143.4
[M+K]+	195.06043	133.0
[M-H]-	155.08999	135.7
[M+Na-2H]-	177.07194	136.9
[M]+	156.09672	134.9
[M]-	156.09782	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe