CID 135687059

496861-01-9

Structural Information

Molecular Formula

C₇H₁₁N₅O

SMILES

CN1CN(C2=C1C(=O)NC(=N2)N)C

InChI

InChI=1S/C7H11N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3H2,1-2H3,(H3,8,9,10,13)

InChIKey

KKQKBURHSNOSCZ-UHFFFAOYSA-N

Compound name

2-amino-7,9-dimethyl-1,8-dihydropurin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 46
Patents: 181.09636 Da
Monoisotopic Mass: -0.8
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]+	182.103636	140.1
[M+Na]+	204.085578	151.6
[M-H]-	180.089084	138.7
[M+NH4]+	199.130183	157.2
[M+K]+	220.059518	147.6
[M+H-H2O]+	164.093620	132.5
[M+HCOO]-	226.094561	158.5
[M+CH3COO]-	240.110211	182.0
[M+Na-2H]-	202.071026	144.6
[M]+	181.09581142	138.3
[M]-	181.09690858	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe