CID 135529458

119409-07-3

Structural Information

Molecular Formula

C₁₄H₁₄N₄O₂

SMILES

CCCOC1=CC=CC=C1C2=NC3=C(C(=O)N2)NC=N3

InChI

InChI=1S/C14H14N4O2/c1-2-7-20-10-6-4-3-5-9(10)12-17-13-11(14(19)18-12)15-8-16-13/h3-6,8H,2,7H2,1H3,(H2,15,16,17,18,19)

InChIKey

PQTJTRTXCNZDFT-UHFFFAOYSA-N

Compound name

2-(2-propoxyphenyl)-1,7-dihydropurin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 367
Patents: 270.11166 Da
Monoisotopic Mass: 2.0
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]+	271.11894	161.3
[M+Na]+	293.10088	176.3
[M+NH4]+	288.14548	167.5
[M+K]+	309.07482	171.4
[M-H]-	269.10438	162.4
[M+Na-2H]-	291.08633	168.5
[M]+	270.11111	163.6
[M]-	270.11221	163.6

Literature stripe

literature stripe

Patent stripe

patents stripe