CID 310629

Ethyl 4-oxothiolane-3-carboxylate

Structural Information

Molecular Formula

C₇H₁₀O₃S

SMILES

CCOC(=O)C1CSCC1=O

InChI

InChI=1S/C7H10O3S/c1-2-10-7(9)5-3-11-4-6(5)8/h5H,2-4H2,1H3

InChIKey

FHZHUDGRHVZVTF-UHFFFAOYSA-N

Compound name

ethyl 4-oxothiolane-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 174.03506 Da
Monoisotopic Mass: 0.9
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]+	175.04234	136.4
[M+Na]+	197.02428	143.9
[M-H]-	173.02778	140.2
[M+NH4]+	192.06888	159.0
[M+K]+	212.99822	143.1
[M+H-H2O]+	157.03232	131.7
[M+HCOO]-	219.03326	154.2
[M+CH3COO]-	233.04891	175.6
[M+Na-2H]-	195.00973	136.3
[M]+	174.03451	138.4
[M]-	174.03561	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe