CID 2384277

726151-97-9

Structural Information

Molecular Formula

C₁₀H₉N₃OS

SMILES

CC1=C(SC2=C1C(=O)NC(=N2)CC#N)C

InChI

InChI=1S/C10H9N3OS/c1-5-6(2)15-10-8(5)9(14)12-7(13-10)3-4-11/h3H2,1-2H3,(H,12,13,14)

InChIKey

KELMNUAYADWOOG-UHFFFAOYSA-N

Compound name

2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 219.04663 Da
Monoisotopic Mass: 1.4
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]+	220.05391	149.8
[M+Na]+	242.03585	164.5
[M-H]-	218.03935	151.6
[M+NH4]+	237.08045	167.4
[M+K]+	258.00979	158.9
[M+H-H2O]+	202.04389	137.2
[M+HCOO]-	264.04483	163.8
[M+CH3COO]-	278.06048	161.8
[M+Na-2H]-	240.02130	151.9
[M]+	219.04608	149.2
[M]-	219.04718	149.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.