CID 2760628

Propanethioamide

Structural Information

Molecular Formula

SMILES

CCC(=S)N

InChI

InChI=1S/C3H7NS/c1-2-3(4)5/h2H2,1H3,(H2,4,5)

InChIKey

WPZSAUFQHYFIPG-UHFFFAOYSA-N

Compound name

propanethioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 2011
Patents: 89.02992 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]+	90.037196	114.8
[M+Na]+	112.01914	122.4
[M-H]-	88.022644	115.2
[M+NH4]+	107.06374	138.4
[M+K]+	127.99308	121.3
[M+H-H2O]+	72.027180	110.3
[M+HCOO]-	134.02812	133.3
[M+CH3COO]-	148.04377	166.0
[M+Na-2H]-	110.00459	117.7
[M]+	89.029371	113.7
[M]-	89.030469	113.7

Literature stripe

literature stripe

Patent stripe

patents stripe