CID 2384496

568543-67-9

Structural Information

Molecular Formula

C₁₂H₁₁N₃OS

SMILES

C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)CC#N

InChI

InChI=1S/C12H11N3OS/c13-6-5-9-14-11(16)10-7-3-1-2-4-8(7)17-12(10)15-9/h1-5H2,(H,14,15,16)

InChIKey

YPKBUEITHNRGGF-UHFFFAOYSA-N

Compound name

2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 245.06229 Da
Monoisotopic Mass: 1.8
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]+	246.069566	156.7
[M+Na]+	268.051508	170.0
[M-H]-	244.055014	158.1
[M+NH4]+	263.096113	173.8
[M+K]+	284.025448	162.2
[M+H-H2O]+	228.059550	144.0
[M+HCOO]-	290.060491	167.6
[M+CH3COO]-	304.076141	167.2
[M+Na-2H]-	266.036956	159.8
[M]+	245.06174142	153.0
[M]-	245.06283858	153.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.