CID 5287547

6-methylpurine

Structural Information

Molecular Formula

C₆H₆N₄

SMILES

CC1=C2C(=NC=N1)N=CN2

InChI

InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)

InChIKey

SYMHUEFSSMBHJA-UHFFFAOYSA-N

Compound name

6-methyl-7H-purine

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 71
References: 3074
Patents: 134.05925 Da
Monoisotopic Mass: 0.5
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]+	135.066526	124.3
[M+Na]+	157.048468	136.2
[M-H]-	133.051974	123.0
[M+NH4]+	152.093073	143.2
[M+K]+	173.022408	132.7
[M+H-H2O]+	117.056510	116.5
[M+HCOO]-	179.057451	145.1
[M+CH3COO]-	193.073101	138.1
[M+Na-2H]-	155.033916	134.2
[M]+	134.05870142	124.7
[M]-	134.05979858	124.7

Literature stripe

literature stripe

Patent stripe

patents stripe