CID 69067958

1782025-98-2

Structural Information

Molecular Formula

C₇H₁₄O₃S

SMILES

C1CS(=O)(=O)CCC1CCO

InChI

InChI=1S/C7H14O3S/c8-4-1-7-2-5-11(9,10)6-3-7/h7-8H,1-6H2

InChIKey

SWHAOWAKIVQQGC-UHFFFAOYSA-N

Compound name

2-(1,1-dioxothian-4-yl)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 178.06636 Da
Monoisotopic Mass: 0.0
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]+	179.07364	134.5
[M+Na]+	201.05558	141.3
[M-H]-	177.05908	136.5
[M+NH4]+	196.10018	156.3
[M+K]+	217.02952	139.3
[M+H-H2O]+	161.06362	130.4
[M+HCOO]-	223.06456	149.5
[M+CH3COO]-	237.08021	172.8
[M+Na-2H]-	199.04103	138.0
[M]+	178.06581	133.5
[M]-	178.06691	133.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe