CID 12113170

Sodium butane-1-sulfinate

Structural Information

Molecular Formula

C₄H₁₀O₂S

SMILES

CCCCS(=O)O

InChI

InChI=1S/C4H10O2S/c1-2-3-4-7(5)6/h2-4H2,1H3,(H,5,6)

InChIKey

DCBILZQETXFXAY-UHFFFAOYSA-N

Compound name

butane-1-sulfinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 279
Patents: 122.04015 Da
Monoisotopic Mass: 0.6
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]+	123.04743	122.3
[M+Na]+	145.02937	129.8
[M-H]-	121.03287	121.7
[M+NH4]+	140.07397	144.5
[M+K]+	161.00331	128.9
[M+H-H2O]+	105.03741	118.0
[M+HCOO]-	167.03835	139.3
[M+CH3COO]-	181.05400	166.3
[M+Na-2H]-	143.01482	125.1
[M]+	122.03960	124.5
[M]-	122.04070	124.5

Literature stripe

literature stripe

Patent stripe

patents stripe