CID 3839956

371781-32-7

Structural Information

Molecular Formula

C₁₆H₁₇ClN₄O₂S

SMILES

CCCSC1=NC2=C(N1CC3=CC=C(C=C3)Cl)C(=O)NC(=O)N2C

InChI

InChI=1S/C16H17ClN4O2S/c1-3-8-24-16-18-13-12(14(22)19-15(23)20(13)2)21(16)9-10-4-6-11(17)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,19,22,23)

InChIKey

WKOIOKCCCZYCAH-UHFFFAOYSA-N

Compound name

7-[(4-chlorophenyl)methyl]-3-methyl-8-propylsulfanylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 364.07608 Da
Monoisotopic Mass: 3.3
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]+	365.083356	182.5
[M+Na]+	387.065298	196.8
[M-H]-	363.068804	185.4
[M+NH4]+	382.109903	194.5
[M+K]+	403.039238	188.1
[M+H-H2O]+	347.073340	174.5
[M+HCOO]-	409.074281	192.4
[M+CH3COO]-	423.089931	193.3
[M+Na-2H]-	385.050746	182.3
[M]+	364.07553142	191.3
[M]-	364.07662858	191.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe