CID 3148871

371127-17-2

Structural Information

Molecular Formula

C₁₄H₁₉N₅O₂

SMILES

CC(=C)CN1C2=C(N=C1NCC=C)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C14H19N5O2/c1-6-7-15-13-16-11-10(19(13)8-9(2)3)12(20)18(5)14(21)17(11)4/h6H,1-2,7-8H2,3-5H3,(H,15,16)

InChIKey

UMWSJGYWIBHCJG-UHFFFAOYSA-N

Compound name

1,3-dimethyl-7-(2-methylprop-2-enyl)-8-(prop-2-enylamino)purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 0
Patents: 289.15387 Da
Monoisotopic Mass: 1.9
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]+	290.161146	168.1
[M+Na]+	312.143088	181.0
[M-H]-	288.146594	169.1
[M+NH4]+	307.187693	182.1
[M+K]+	328.117028	175.3
[M+H-H2O]+	272.151130	159.8
[M+HCOO]-	334.152071	188.7
[M+CH3COO]-	348.167721	208.6
[M+Na-2H]-	310.128536	169.9
[M]+	289.15332142	173.8
[M]-	289.15441858	173.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.