CID 135435084

Chembl16193

Structural Information

Molecular Formula

C₁₅H₁₇N₅O

SMILES

CCCCC1=CC=C(C=C1)NC2=NC3=C(C(=O)N2)NC=N3

InChI

InChI=1S/C15H17N5O/c1-2-3-4-10-5-7-11(8-6-10)18-15-19-13-12(14(21)20-15)16-9-17-13/h5-9H,2-4H2,1H3,(H3,16,17,18,19,20,21)

InChIKey

OPAPDEANGWQVRT-UHFFFAOYSA-N

Compound name

2-(4-butylanilino)-1,7-dihydropurin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 5
Patents: 283.1433 Da
Monoisotopic Mass: 2.8
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]+	284.15058	165.2
[M+Na]+	306.13252	175.0
[M-H]-	282.13602	165.9
[M+NH4]+	301.17712	177.0
[M+K]+	322.10646	167.4
[M+H-H2O]+	266.14056	155.5
[M+HCOO]-	328.14150	184.3
[M+CH3COO]-	342.15715	175.4
[M+Na-2H]-	304.11797	171.6
[M]+	283.14275	165.3
[M]-	283.14385	165.3

Literature stripe

literature stripe

Patent stripe

patents stripe