CID 51072218

1224869-02-6

Structural Information

Molecular Formula

C₇H₁₂O₄S

SMILES

C1CS(=O)(=O)CCC1CC(=O)O

InChI

InChI=1S/C7H12O4S/c8-7(9)5-6-1-3-12(10,11)4-2-6/h6H,1-5H2,(H,8,9)

InChIKey

ZNKGPJTYNUEAKE-UHFFFAOYSA-N

Compound name

2-(1,1-dioxothian-4-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 192.04562 Da
Monoisotopic Mass: -0.2
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]+	193.052896	136.7
[M+Na]+	215.034838	143.3
[M-H]-	191.038344	138.6
[M+NH4]+	210.079443	157.6
[M+K]+	231.008778	141.6
[M+H-H2O]+	175.042880	132.6
[M+HCOO]-	237.043821	151.0
[M+CH3COO]-	251.059471	174.9
[M+Na-2H]-	213.020286	139.2
[M]+	192.04507142	135.8
[M]-	192.04616858	135.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe