CID 698121

52505-42-7

Structural Information

Molecular Formula

C₁₁H₁₂N₂OS

SMILES

CC1=CC(=NC2=C1C(=C(S2)C(=O)C)N)C

InChI

InChI=1S/C11H12N2OS/c1-5-4-6(2)13-11-8(5)9(12)10(15-11)7(3)14/h4H,12H2,1-3H3

InChIKey

ZDAPLZCKWHZNPX-UHFFFAOYSA-N

Compound name

1-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 4
Patents: 220.06703 Da
Monoisotopic Mass: 2.9
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]+	221.074306	146.1
[M+Na]+	243.056248	158.1
[M-H]-	219.059754	150.6
[M+NH4]+	238.100853	167.2
[M+K]+	259.030188	154.0
[M+H-H2O]+	203.064290	140.6
[M+HCOO]-	265.065231	165.3
[M+CH3COO]-	279.080881	191.7
[M+Na-2H]-	241.041696	147.4
[M]+	220.06648142	150.7
[M]-	220.06757858	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe