CID 38679

3-mercapto-2-butanone

Structural Information

Molecular Formula

SMILES

CC(C(=O)C)S

InChI

InChI=1S/C4H8OS/c1-3(5)4(2)6/h4,6H,1-2H3

InChIKey

XLMPYCGSRHSSSX-UHFFFAOYSA-N

Compound name

3-sulfanylbutan-2-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 614
Patents: 104.02959 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]+	105.03687	117.7
[M+Na]+	127.01881	125.6
[M-H]-	103.02231	118.8
[M+NH4]+	122.06341	141.4
[M+K]+	142.99275	125.7
[M+H-H2O]+	87.026850	113.6
[M+HCOO]-	149.02779	135.0
[M+CH3COO]-	163.04344	167.9
[M+Na-2H]-	125.00426	119.9
[M]+	104.02904	119.8
[M]-	104.03014	119.8

Literature stripe

literature stripe

Patent stripe

patents stripe