CID 3972298

476480-86-1

Structural Information

Molecular Formula

C₂₂H₂₄N₄O₂S

SMILES

CCCCSC1=NC2=C(N1CC3=CC=CC4=CC=CC=C43)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C22H24N4O2S/c1-4-5-13-29-21-23-19-18(20(27)25(3)22(28)24(19)2)26(21)14-16-11-8-10-15-9-6-7-12-17(15)16/h6-12H,4-5,13-14H2,1-3H3

InChIKey

QFQCDHWRQLKZPD-UHFFFAOYSA-N

Compound name

8-butylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 408.162 Da
Monoisotopic Mass: 4.5
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]+	409.169276	201.4
[M+Na]+	431.151218	215.0
[M-H]-	407.154724	206.2
[M+NH4]+	426.195823	212.2
[M+K]+	447.125158	206.4
[M+H-H2O]+	391.159260	191.8
[M+HCOO]-	453.160201	215.0
[M+CH3COO]-	467.175851	211.3
[M+Na-2H]-	429.136666	201.2
[M]+	408.16145142	211.2
[M]-	408.16254858	211.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.