CID 18467934

18458-93-0

Structural Information

Molecular Formula

C₆H₁₀O₄S

SMILES

CC1(CCCS1(=O)=O)C(=O)O

InChI

InChI=1S/C6H10O4S/c1-6(5(7)8)3-2-4-11(6,9)10/h2-4H2,1H3,(H,7,8)

InChIKey

PAFFRZYIBZKWRJ-UHFFFAOYSA-N

Compound name

2-methyl-1,1-dioxothiolane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
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	131.9
[M+Na]+	201.01920	141.0
[M-H]-	177.02270	134.7
[M+NH4]+	196.06380	157.4
[M+K]+	216.99314	139.7
[M+H-H2O]+	161.02724	129.8
[M+HCOO]-	223.02818	148.7
[M+CH3COO]-	237.04383	171.3
[M+Na-2H]-	199.00465	135.4
[M]+	178.02943	133.4
[M]-	178.03053	133.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe