CID 529768

6-methylthian-3-one

Structural Information

Molecular Formula

SMILES

CC1CCC(=O)CS1

InChI

InChI=1S/C6H10OS/c1-5-2-3-6(7)4-8-5/h5H,2-4H2,1H3

InChIKey

GKSBXEZXFKWXMU-UHFFFAOYSA-N

Compound name

6-methylthian-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 130.04524 Da
Monoisotopic Mass: 1.2
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]+	131.05252	125.0
[M+Na]+	153.03446	136.2
[M+NH4]+	148.07906	135.1
[M+K]+	169.00840	128.0
[M-H]-	129.03796	127.5
[M+Na-2H]-	151.01991	130.1
[M]+	130.04469	127.7
[M]-	130.04579	127.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe