CID 135428324

Nciopen2_004209

Structural Information

Molecular Formula

C₁₃H₁₃N₅

SMILES

CC1=CC=C(C=C1)CN2C=NC(=N)C3=C2N=CN3

InChI

InChI=1S/C13H13N5/c1-9-2-4-10(5-3-9)6-18-8-17-12(14)11-13(18)16-7-15-11/h2-5,7-8,14H,6H2,1H3,(H,15,16)

InChIKey

GVONPLDXMMCECF-UHFFFAOYSA-N

Compound name

3-[(4-methylphenyl)methyl]-7H-purin-6-imine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 239.1171 Da
Monoisotopic Mass: 1.6
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]+	240.12438	153.7
[M+Na]+	262.10632	165.1
[M-H]-	238.10982	155.9
[M+NH4]+	257.15092	168.1
[M+K]+	278.08026	158.0
[M+H-H2O]+	222.11436	144.2
[M+HCOO]-	284.11530	174.7
[M+CH3COO]-	298.13095	165.6
[M+Na-2H]-	260.09177	161.4
[M]+	239.11655	153.5
[M]-	239.11765	153.5

Literature stripe

literature stripe

Patent stripe

patents stripe