CID 654641

2-(1,1-dioxo-1lambda6-thiolan-3-yl)acetic acid

Structural Information

Molecular Formula

C₆H₁₀O₄S

SMILES

C1CS(=O)(=O)CC1CC(=O)O

InChI

InChI=1S/C6H10O4S/c7-6(8)3-5-1-2-11(9,10)4-5/h5H,1-4H2,(H,7,8)

InChIKey

BWWAVFYRWZYKFE-UHFFFAOYSA-N

Compound name

2-(1,1-dioxothiolan-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 21
Patents: 178.02998 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]+	179.03726	133.9
[M+Na]+	201.01920	142.1
[M-H]-	177.02270	136.4
[M+NH4]+	196.06380	157.3
[M+K]+	216.99314	140.6
[M+H-H2O]+	161.02724	130.5
[M+HCOO]-	223.02818	150.7
[M+CH3COO]-	237.04383	171.5
[M+Na-2H]-	199.00465	135.6
[M]+	178.02943	134.8
[M]-	178.03053	134.8

Literature stripe

literature stripe

Patent stripe

patents stripe