CID 5271883

9h-purine-2,6-diamine, n2-phenyl-

Structural Information

Molecular Formula

C₁₁H₁₀N₆

SMILES

C1=CC=C(C=C1)NC2=NC(=C3C(=N2)N=CN3)N

InChI

InChI=1S/C11H10N6/c12-9-8-10(14-6-13-8)17-11(16-9)15-7-4-2-1-3-5-7/h1-6H,(H4,12,13,14,15,16,17)

InChIKey

UZDUTNNGXUWATH-UHFFFAOYSA-N

Compound name

2-N-phenyl-7H-purine-2,6-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 226.0967 Da
Monoisotopic Mass: 1.3
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]+	227.103976	146.0
[M+Na]+	249.085918	156.3
[M-H]-	225.089424	147.9
[M+NH4]+	244.130523	160.2
[M+K]+	265.059858	150.0
[M+H-H2O]+	209.093960	136.5
[M+HCOO]-	271.094901	168.2
[M+CH3COO]-	285.110551	157.8
[M+Na-2H]-	247.071366	155.7
[M]+	226.09615142	144.1
[M]-	226.09724858	144.1

Literature stripe

literature stripe

Patent stripe

patents stripe