CID 521869

S-methyl propanethioate

Structural Information

Molecular Formula

SMILES

CCC(=O)SC

InChI

InChI=1S/C4H8OS/c1-3-4(5)6-2/h3H2,1-2H3

InChIKey

AIILTVHCLAEMDA-UHFFFAOYSA-N

Compound name

S-methyl propanethioate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 867
Patents: 104.02959 Da
Monoisotopic Mass: 1.1
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]+	105.036866	117.8
[M+Na]+	127.018808	126.0
[M-H]-	103.022314	118.9
[M+NH4]+	122.063413	141.7
[M+K]+	142.992748	125.7
[M+H-H2O]+	87.026850	113.7
[M+HCOO]-	149.027791	136.2
[M+CH3COO]-	163.043441	166.4
[M+Na-2H]-	125.004256	121.2
[M]+	104.02904142	120.5
[M]-	104.03013858	120.5

Literature stripe

literature stripe

Patent stripe

patents stripe