CID 5271882

114300-74-2

Structural Information

Molecular Formula

C₁₁H₈ClN₅

SMILES

C1=CC=C(C=C1)NC2=NC3=C(C(=N2)Cl)NC=N3

InChI

InChI=1S/C11H8ClN5/c12-9-8-10(14-6-13-8)17-11(16-9)15-7-4-2-1-3-5-7/h1-6H,(H2,13,14,15,16,17)

InChIKey

XIJHMCHYHSKERV-UHFFFAOYSA-N

Compound name

6-chloro-N-phenyl-7H-purin-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 245.04683 Da
Monoisotopic Mass: 2.9
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]+	246.05411	149.7
[M+Na]+	268.03605	161.3
[M-H]-	244.03955	151.4
[M+NH4]+	263.08065	164.3
[M+K]+	284.00999	154.0
[M+H-H2O]+	228.04409	140.2
[M+HCOO]-	290.04503	166.4
[M+CH3COO]-	304.06068	161.6
[M+Na-2H]-	266.02150	158.8
[M]+	245.04628	151.0
[M]-	245.04738	151.0

Literature stripe

literature stripe

Patent stripe

patents stripe