CID 514793

646510-11-4

Structural Information

Molecular Formula

C₁₁H₇ClN₄S

SMILES

C1=CC(=CC(=C1)Cl)SC2=NC=NC3=C2NC=N3

InChI

InChI=1S/C11H7ClN4S/c12-7-2-1-3-8(4-7)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H,13,14,15,16)

InChIKey

KGMJUXVDHICJPB-UHFFFAOYSA-N

Compound name

6-(3-chlorophenyl)sulfanyl-7H-purine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 262.008 Da
Monoisotopic Mass: 3.1
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]+	263.01528	151.7
[M+Na]+	284.99722	165.1
[M-H]-	261.00072	153.9
[M+NH4]+	280.04182	167.0
[M+K]+	300.97116	157.5
[M+H-H2O]+	245.00526	143.8
[M+HCOO]-	307.00620	162.8
[M+CH3COO]-	321.02185	163.9
[M+Na-2H]-	282.98267	156.9
[M]+	262.00745	156.0
[M]-	262.00855	156.0

Literature stripe

literature stripe

Patent stripe

patents stripe