CID 61936

4-mercapto-2-butanone

Structural Information

Molecular Formula

SMILES

CC(=O)CCS

InChI

InChI=1S/C4H8OS/c1-4(5)2-3-6/h6H,2-3H2,1H3

InChIKey

LBFXPJUFQGXMJY-UHFFFAOYSA-N

Compound name

4-sulfanylbutan-2-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 591
Patents: 104.02959 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]+	105.03687	117.7
[M+Na]+	127.01881	125.8
[M-H]-	103.02231	118.7
[M+NH4]+	122.06341	141.4
[M+K]+	142.99275	125.5
[M+H-H2O]+	87.026850	113.5
[M+HCOO]-	149.02779	136.0
[M+CH3COO]-	163.04344	167.0
[M+Na-2H]-	125.00426	121.0
[M]+	104.02904	120.4
[M]-	104.03014	120.4

Literature stripe

literature stripe

Patent stripe

patents stripe