CID 50989158

Methyl 4-methanesulfinylbutanoate

Structural Information

Molecular Formula

C₆H₁₂O₃S

SMILES

COC(=O)CCCS(=O)C

InChI

InChI=1S/C6H12O3S/c1-9-6(7)4-3-5-10(2)8/h3-5H2,1-2H3

InChIKey

PUNHGAXUZKZLCR-UHFFFAOYSA-N

Compound name

methyl 4-methylsulfinylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 164.05072 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]+	165.057996	133.1
[M+Na]+	187.039938	140.2
[M-H]-	163.043444	133.6
[M+NH4]+	182.084543	154.2
[M+K]+	203.013878	139.9
[M+H-H2O]+	147.047980	128.1
[M+HCOO]-	209.048921	150.4
[M+CH3COO]-	223.064571	176.2
[M+Na-2H]-	185.025386	134.3
[M]+	164.05017142	138.0
[M]-	164.05126858	138.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.