CID 365163

Nsc632302

Structural Information

Molecular Formula

C₁₀H₁₁N₅O₃

SMILES

CN1C2=C(C(=O)N(C1=O)C)N3CCC(=O)NC3=N2

InChI

InChI=1S/C10H11N5O3/c1-13-7-6(8(17)14(2)10(13)18)15-4-3-5(16)11-9(15)12-7/h3-4H2,1-2H3,(H,11,12,16)

InChIKey

SDPVZTYKQKYYQX-UHFFFAOYSA-N

Compound name

1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrimidine-2,4,8-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 249.08618 Da
Monoisotopic Mass: -1.3
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]+	250.093456	156.4
[M+Na]+	272.075398	170.6
[M-H]-	248.078904	155.6
[M+NH4]+	267.120003	170.9
[M+K]+	288.049338	165.1
[M+H-H2O]+	232.083440	148.2
[M+HCOO]-	294.084381	172.1
[M+CH3COO]-	308.100031	168.2
[M+Na-2H]-	270.060846	160.8
[M]+	249.08563142	158.8
[M]-	249.08672858	158.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.