CID 12849769

27653-69-6

Structural Information

Molecular Formula

C₁₃H₁₆N₄O₃

SMILES

COC1=CC(=CC(=C1OC)O)CC2=CN=C(N=C2N)N

InChI

InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)

InChIKey

HWBPOLWLLFXEJY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 20
Patents: 276.12225 Da
Monoisotopic Mass: 0.0
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]+	277.12953	163.7
[M+Na]+	299.11147	176.0
[M+NH4]+	294.15607	169.3
[M+K]+	315.08541	171.2
[M-H]-	275.11497	166.5
[M+Na-2H]-	297.09692	169.8
[M]+	276.12170	165.9
[M]-	276.12280	165.9

Literature stripe

literature stripe

Patent stripe

patents stripe