CID 3039978

51451-44-6

Structural Information

Molecular Formula

SMILES

C1=CC(=CN=C1)CC(=S)N

InChI

InChI=1S/C7H8N2S/c8-7(10)4-6-2-1-3-9-5-6/h1-3,5H,4H2,(H2,8,10)

InChIKey

VSBVYPLNYOJQEV-UHFFFAOYSA-N

Compound name

2-pyridin-3-ylethanethioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 152.04082 Da
Monoisotopic Mass: -0.1
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]+	153.04810	128.9
[M+Na]+	175.03004	136.7
[M-H]-	151.03354	131.0
[M+NH4]+	170.07464	148.7
[M+K]+	191.00398	133.5
[M+H-H2O]+	135.03808	122.6
[M+HCOO]-	197.03902	147.1
[M+CH3COO]-	211.05467	175.8
[M+Na-2H]-	173.01549	133.0
[M]+	152.04027	127.7
[M]-	152.04137	127.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe