CID 67087989

Sodium oxane-4-sulfinate

Structural Information

Molecular Formula

C₅H₁₀O₃S

SMILES

C1COCCC1S(=O)O

InChI

InChI=1S/C5H10O3S/c6-9(7)5-1-3-8-4-2-5/h5H,1-4H2,(H,6,7)

InChIKey

MEDKVMNFEUHPIK-UHFFFAOYSA-N

Compound name

oxane-4-sulfinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 150.03506 Da
Monoisotopic Mass: -0.2
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]+	151.042336	127.4
[M+Na]+	173.024278	132.9
[M-H]-	149.027784	129.9
[M+NH4]+	168.068883	146.7
[M+K]+	188.998218	133.1
[M+H-H2O]+	133.032320	122.4
[M+HCOO]-	195.033261	141.2
[M+CH3COO]-	209.048911	167.7
[M+Na-2H]-	171.009726	130.8
[M]+	150.03451142	125.4
[M]-	150.03560858	125.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe