CID 135429831

Nsc95238

Structural Information

Molecular Formula

C₁₃H₁₁N₅O₂

SMILES

C1=CC=C(C=C1)OCC2=NC=C3C(=N2)C(=O)NC(=N3)N

InChI

InChI=1S/C13H11N5O2/c14-13-16-9-6-15-10(17-11(9)12(19)18-13)7-20-8-4-2-1-3-5-8/h1-6H,7H2,(H3,14,16,18,19)

InChIKey

OREFXHQSMMTZIM-UHFFFAOYSA-N

Compound name

6-amino-2-(phenoxymethyl)-7H-pyrimido[5,4-d]pyrimidin-8-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 269.09128 Da
Monoisotopic Mass: 0.2
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]+	270.098556	160.8
[M+Na]+	292.080498	170.9
[M-H]-	268.084004	161.9
[M+NH4]+	287.125103	171.4
[M+K]+	308.054438	164.5
[M+H-H2O]+	252.088540	150.4
[M+HCOO]-	314.089481	179.2
[M+CH3COO]-	328.105131	171.2
[M+Na-2H]-	290.065946	169.6
[M]+	269.09073142	160.0
[M]-	269.09182858	160.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.