CID 132992349

Ns00133251

Structural Information

Molecular Formula

C₁₄H₁₈N₄O₄

SMILES

COC1=C(C(=C(C(=C1)CC2=CN=C(N=C2N)N)O)OC)OC

InChI

InChI=1S/C14H18N4O4/c1-20-9-5-7(10(19)12(22-3)11(9)21-2)4-8-6-17-14(16)18-13(8)15/h5-6,19H,4H2,1-3H3,(H4,15,16,17,18)

InChIKey

MIYZGHQXYSUDPE-UHFFFAOYSA-N

Compound name

6-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3,4-trimethoxyphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 306.1328 Da
Monoisotopic Mass: 1.2
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]+	307.140076	171.7
[M+Na]+	329.122018	181.1
[M-H]-	305.125524	175.0
[M+NH4]+	324.166623	182.9
[M+K]+	345.095958	177.8
[M+H-H2O]+	289.130060	162.5
[M+HCOO]-	351.131001	193.4
[M+CH3COO]-	365.146651	210.1
[M+Na-2H]-	327.107466	173.8
[M]+	306.13225142	174.6
[M]-	306.13334858	174.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.