CID 163975

Ch 13584

Structural Information

Molecular Formula

C₁₀H₁₀N₆O₃

SMILES

CC1=NC(=NO1)CN2C=NC3=C2C(=O)NC(=O)N3C

InChI

InChI=1S/C10H10N6O3/c1-5-12-6(14-19-5)3-16-4-11-8-7(16)9(17)13-10(18)15(8)2/h4H,3H2,1-2H3,(H,13,17,18)

InChIKey

RYQVRAILJXPCMZ-UHFFFAOYSA-N

Compound name

3-methyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 7
Patents: 262.08145 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]+	263.08873	157.5
[M+Na]+	285.07067	172.4
[M-H]-	261.07417	159.4
[M+NH4]+	280.11527	169.4
[M+K]+	301.04461	168.3
[M+H-H2O]+	245.07871	148.6
[M+HCOO]-	307.07965	176.1
[M+CH3COO]-	321.09530	170.0
[M+Na-2H]-	283.05612	160.9
[M]+	262.08090	163.5
[M]-	262.08200	163.5

Literature stripe

literature stripe

Patent stripe

patents stripe