CID 135618623

1-methyl-8-azaxanthin

Structural Information

Molecular Formula

C₅H₅N₅O₂

SMILES

CN1C(=O)C2=NNN=C2NC1=O

InChI

InChI=1S/C5H5N5O2/c1-10-4(11)2-3(6-5(10)12)8-9-7-2/h1H3,(H2,6,7,8,9,12)

InChIKey

AHGJLHWNXFFXKQ-UHFFFAOYSA-N

Compound name

6-methyl-2,4-dihydrotriazolo[4,5-d]pyrimidine-5,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 167.04433 Da
Monoisotopic Mass: -1.0
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]+	168.05161	132.0
[M+Na]+	190.03355	146.1
[M-H]-	166.03705	129.1
[M+NH4]+	185.07815	147.9
[M+K]+	206.00749	141.3
[M+H-H2O]+	150.04159	124.4
[M+HCOO]-	212.04253	150.9
[M+CH3COO]-	226.05818	145.1
[M+Na-2H]-	188.01900	140.1
[M]+	167.04378	133.0
[M]-	167.04488	133.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.