CID 3038180

32081-41-7

Structural Information

Molecular Formula

C₁₃H₂₀N₂S

SMILES

CCCCCCC(C1=CC=CC=N1)C(=S)N

InChI

InChI=1S/C13H20N2S/c1-2-3-4-5-8-11(13(14)16)12-9-6-7-10-15-12/h6-7,9-11H,2-5,8H2,1H3,(H2,14,16)

InChIKey

JUDCCQLEMAWDMQ-UHFFFAOYSA-N

Compound name

2-pyridin-2-yloctanethioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 236.13472 Da
Monoisotopic Mass: 3.4
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]+	237.14200	155.9
[M+Na]+	259.12394	160.7
[M-H]-	235.12744	156.8
[M+NH4]+	254.16854	172.1
[M+K]+	275.09788	156.5
[M+H-H2O]+	219.13198	148.3
[M+HCOO]-	281.13292	171.0
[M+CH3COO]-	295.14857	194.7
[M+Na-2H]-	257.10939	155.8
[M]+	236.13417	156.1
[M]-	236.13527	156.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe