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

5
Annotation Hits: 0
References: 478
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	120.3
[M+Na]+	127.01881	130.4
[M+NH4]+	122.06341	129.2
[M+K]+	142.99275	124.0
[M-H]-	103.02231	120.1
[M+Na-2H]-	125.00426	123.6
[M]+	104.02904	122.0
[M]-	104.03014	122.0

Literature stripe

literature stripe

Patent stripe

patents stripe