CID 543690

Methyl 2-methylpropane-2-sulfinate

Structural Information

Molecular Formula

C₅H₁₂O₂S

SMILES

CC(C)(C)S(=O)OC

InChI

InChI=1S/C5H12O2S/c1-5(2,3)8(6)7-4/h1-4H3

InChIKey

UDOZDJCVDZEJAT-UHFFFAOYSA-N

Compound name

methyl 2-methylpropane-2-sulfinate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 104
Patents: 136.0558 Da
Monoisotopic Mass: 0.7
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]+	137.06308	126.4
[M+Na]+	159.04502	134.4
[M-H]-	135.04852	127.4
[M+NH4]+	154.08962	149.0
[M+K]+	175.01896	134.6
[M+H-H2O]+	119.05306	122.4
[M+HCOO]-	181.05400	143.2
[M+CH3COO]-	195.06965	171.6
[M+Na-2H]-	157.03047	129.9
[M]+	136.05525	130.4
[M]-	136.05635	130.4

Literature stripe

literature stripe

Patent stripe

patents stripe