CID 3076531

131627-55-9

Structural Information

Molecular Formula

C₉H₁₀N₄O₂

SMILES

C1CC1CN2C3=C(C(=O)NC2=O)NC=N3

InChI

InChI=1S/C9H10N4O2/c14-8-6-7(11-4-10-6)13(9(15)12-8)3-5-1-2-5/h4-5H,1-3H2,(H,10,11)(H,12,14,15)

InChIKey

HWIMWAMLHNOMRW-UHFFFAOYSA-N

Compound name

3-(cyclopropylmethyl)-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 206.08037 Da
Monoisotopic Mass: 0.3
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]+	207.08765	154.1
[M+Na]+	229.06959	168.2
[M-H]-	205.07309	155.7
[M+NH4]+	224.11419	164.9
[M+K]+	245.04353	160.2
[M+H-H2O]+	189.07763	146.1
[M+HCOO]-	251.07857	173.4
[M+CH3COO]-	265.09422	165.7
[M+Na-2H]-	227.05504	159.3
[M]+	206.07982	156.7
[M]-	206.08092	156.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe