CID 3346207

733030-57-4

Structural Information

Molecular Formula

C₁₄H₁₁ClN₂OS

SMILES

CC(C1=NC2=C(C(=CS2)C3=CC=CC=C3)C(=O)N1)Cl

InChI

InChI=1S/C14H11ClN2OS/c1-8(15)12-16-13(18)11-10(7-19-14(11)17-12)9-5-3-2-4-6-9/h2-8H,1H3,(H,16,17,18)

InChIKey

VCGWPHZYGGJSIR-UHFFFAOYSA-N

Compound name

2-(1-chloroethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 290.02808 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]+	291.035356	160.9
[M+Na]+	313.017298	173.6
[M-H]-	289.020804	166.1
[M+NH4]+	308.061903	178.1
[M+K]+	328.991238	166.1
[M+H-H2O]+	273.025340	154.6
[M+HCOO]-	335.026281	173.1
[M+CH3COO]-	349.041931	173.5
[M+Na-2H]-	311.002746	163.3
[M]+	290.02753142	166.1
[M]-	290.02862858	166.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.