CID 1962290

577988-96-6

Structural Information

Molecular Formula

C₁₇H₁₇ClN₂OS₂

SMILES

CCN1C(=O)C2=C(N=C1SCC3=CC(=CC=C3)Cl)SC(=C2C)C

InChI

InChI=1S/C17H17ClN2OS2/c1-4-20-16(21)14-10(2)11(3)23-15(14)19-17(20)22-9-12-6-5-7-13(18)8-12/h5-8H,4,9H2,1-3H3

InChIKey

NXCBRYVBYVTLSK-UHFFFAOYSA-N

Compound name

2-[(3-chlorophenyl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 364.0471 Da
Monoisotopic Mass: 5.1
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]+	365.054376	179.4
[M+Na]+	387.036318	193.9
[M-H]-	363.039824	186.0
[M+NH4]+	382.080923	195.4
[M+K]+	403.010258	185.3
[M+H-H2O]+	347.044360	173.5
[M+HCOO]-	409.045301	187.6
[M+CH3COO]-	423.060951	191.4
[M+Na-2H]-	385.021766	177.8
[M]+	364.04655142	189.8
[M]-	364.04764858	189.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.