CID 4918347

82483-84-9

Structural Information

Molecular Formula

C₆H₁₀O₃S

SMILES

CC1CC(=O)CCS1(=O)=O

InChI

InChI=1S/C6H10O3S/c1-5-4-6(7)2-3-10(5,8)9/h5H,2-4H2,1H3

InChIKey

XNGXFTXOAUKHHQ-UHFFFAOYSA-N

Compound name

2-methyl-1,1-dioxothian-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 162.03506 Da
Monoisotopic Mass: -0.5
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]+	163.04234	126.9
[M+Na]+	185.02428	135.7
[M-H]-	161.02778	131.0
[M+NH4]+	180.06888	150.3
[M+K]+	200.99822	134.4
[M+H-H2O]+	145.03232	123.1
[M+HCOO]-	207.03326	143.9
[M+CH3COO]-	221.04891	172.6
[M+Na-2H]-	183.00973	130.8
[M]+	162.03451	127.1
[M]-	162.03561	127.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.