CID 4072727

195522-91-9

Structural Information

Molecular Formula

C₁₁H₁₈N₄O₃

SMILES

CCCCN1C(=O)C2C(NC(=O)N2)N(C1=O)CC

InChI

InChI=1S/C11H18N4O3/c1-3-5-6-15-9(16)7-8(13-10(17)12-7)14(4-2)11(15)18/h7-8H,3-6H2,1-2H3,(H2,12,13,17)

InChIKey

RCDWSMRVDGNVAD-UHFFFAOYSA-N

Compound name

1-butyl-3-ethyl-4,5,7,9-tetrahydropurine-2,6,8-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 254.1379 Da
Monoisotopic Mass: 0.1
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]+	255.145176	162.7
[M+Na]+	277.127118	170.8
[M-H]-	253.130624	158.9
[M+NH4]+	272.171723	176.2
[M+K]+	293.101058	166.2
[M+H-H2O]+	237.135160	155.1
[M+HCOO]-	299.136101	174.0
[M+CH3COO]-	313.151751	192.4
[M+Na-2H]-	275.112566	161.5
[M]+	254.13735142	159.6
[M]-	254.13844858	159.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe