CID 3018539

Methylthiomethyl butyrate

Structural Information

Molecular Formula

C₆H₁₂O₂S

SMILES

CCCC(=O)OCSC

InChI

InChI=1S/C6H12O2S/c1-3-4-6(7)8-5-9-2/h3-5H2,1-2H3

InChIKey

PGAUNUCMBMQPFT-UHFFFAOYSA-N

Compound name

methylsulfanylmethyl butanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 96
Patents: 148.0558 Da
Monoisotopic Mass: 1.7
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]+	149.06308	130.4
[M+Na]+	171.04502	137.7
[M-H]-	147.04852	131.0
[M+NH4]+	166.08962	152.4
[M+K]+	187.01896	137.2
[M+H-H2O]+	131.05306	125.6
[M+HCOO]-	193.05400	148.4
[M+CH3COO]-	207.06965	174.3
[M+Na-2H]-	169.03047	132.7
[M]+	148.05525	135.2
[M]-	148.05635	135.2

Literature stripe

literature stripe

Patent stripe

patents stripe