CID 68677829

13129-22-1

Structural Information

Molecular Formula

C₆H₁₀O₃S

SMILES

C1CS(=O)CCC1C(=O)O

InChI

InChI=1S/C6H10O3S/c7-6(8)5-1-3-10(9)4-2-5/h5H,1-4H2,(H,7,8)

InChIKey

GMNLDRKSMPFJRH-UHFFFAOYSA-N

Compound name

1-oxothiane-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 162.03506 Da
Monoisotopic Mass: -0.7
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	131.5
[M+Na]+	185.02428	140.7
[M+NH4]+	180.06888	139.6
[M+K]+	200.99822	134.6
[M-H]-	161.02778	131.9
[M+Na-2H]-	183.00973	134.6
[M]+	162.03451	133.0
[M]-	162.03561	133.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe