CID 1081550

476481-83-1

Structural Information

Molecular Formula

C₂₀H₂₄N₄O₂S

SMILES

CC(=C)CSC1=NC2=C(N1CCCC3=CC=CC=C3)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C20H24N4O2S/c1-14(2)13-27-19-21-17-16(18(25)23(4)20(26)22(17)3)24(19)12-8-11-15-9-6-5-7-10-15/h5-7,9-10H,1,8,11-13H2,2-4H3

InChIKey

AYHFFLUTUGLBPS-UHFFFAOYSA-N

Compound name

1,3-dimethyl-8-(2-methylprop-2-enylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 384.162 Da
Monoisotopic Mass: 3.9
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]+	385.169276	193.2
[M+Na]+	407.151218	205.6
[M-H]-	383.154724	197.1
[M+NH4]+	402.195823	204.0
[M+K]+	423.125158	197.9
[M+H-H2O]+	367.159260	184.2
[M+HCOO]-	429.160201	207.1
[M+CH3COO]-	443.175851	221.3
[M+Na-2H]-	405.136666	191.0
[M]+	384.16145142	202.1
[M]-	384.16254858	202.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.