CID 24690104

1579809-60-1

Structural Information

Molecular Formula

C₁₁H₁₆N₂OS

SMILES

C1CN(CC2=C1SC=C2)C(=O)CCCN

InChI

InChI=1S/C11H16N2OS/c12-5-1-2-11(14)13-6-3-10-9(8-13)4-7-15-10/h4,7H,1-3,5-6,8,12H2

InChIKey

JIFAVPPPKXRAMF-UHFFFAOYSA-N

Compound name

4-amino-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 224.09833 Da
Monoisotopic Mass: 0.3
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]+	225.105606	149.9
[M+Na]+	247.087548	156.3
[M-H]-	223.091054	152.0
[M+NH4]+	242.132153	169.7
[M+K]+	263.061488	152.9
[M+H-H2O]+	207.095590	143.6
[M+HCOO]-	269.096531	164.9
[M+CH3COO]-	283.112181	188.5
[M+Na-2H]-	245.072996	150.5
[M]+	224.09778142	149.0
[M]-	224.09887858	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.