CID 122669101

2287333-78-0

Structural Information

Molecular Formula

C₇H₁₂O₄S

SMILES

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

InChI

InChI=1S/C7H12O4S/c1-5-4-6(7(8)9)2-3-12(5,10)11/h5-6H,2-4H2,1H3,(H,8,9)

InChIKey

WJGPPSANQXLPMY-UHFFFAOYSA-N

Compound name

2-methyl-1,1-dioxothiane-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 192.04562 Da
Monoisotopic Mass: 0.1
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]+	193.05290	139.0
[M+Na]+	215.03484	148.0
[M+NH4]+	210.07944	147.4
[M+K]+	231.00878	140.7
[M-H]-	191.03834	138.5
[M+Na-2H]-	213.02029	142.8
[M]+	192.04507	140.4
[M]-	192.04617	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe