CID 3107838

7-benzyl-8-(2-chloro-ethylsulfanyl)-3-methyl-3,7-dihydro-purine-2,6-dione

Structural Information

Molecular Formula

C₁₅H₁₅ClN₄O₂S

SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCCl)CC3=CC=CC=C3

InChI

InChI=1S/C15H15ClN4O2S/c1-19-12-11(13(21)18-14(19)22)20(15(17-12)23-8-7-16)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,18,21,22)

InChIKey

VPIYNFZJOHWAMW-UHFFFAOYSA-N

Compound name

7-benzyl-8-(2-chloroethylsulfanyl)-3-methylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 350.06042 Da
Monoisotopic Mass: 2.4
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]+	351.067696	177.5
[M+Na]+	373.049638	191.5
[M-H]-	349.053144	180.3
[M+NH4]+	368.094243	189.8
[M+K]+	389.023578	183.0
[M+H-H2O]+	333.057680	169.5
[M+HCOO]-	395.058621	187.8
[M+CH3COO]-	409.074271	188.5
[M+Na-2H]-	371.035086	178.6
[M]+	350.05987142	185.6
[M]-	350.06096858	185.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.