CID 516683

Chembl369237

Structural Information

Molecular Formula

C₁₂H₁₅N₅O

SMILES

COC1=CC=C(C=C1)CNC2=CN=C(N=C2N)N

InChI

InChI=1S/C12H15N5O/c1-18-9-4-2-8(3-5-9)6-15-10-7-16-12(14)17-11(10)13/h2-5,7,15H,6H2,1H3,(H4,13,14,16,17)

InChIKey

AUACRCYTCOSLMP-UHFFFAOYSA-N

Compound name

5-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4,5-triamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 245.12766 Da
Monoisotopic Mass: 1.0
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]+	246.134936	154.9
[M+Na]+	268.116878	162.7
[M-H]-	244.120384	158.8
[M+NH4]+	263.161483	168.5
[M+K]+	284.090818	158.5
[M+H-H2O]+	228.124920	145.6
[M+HCOO]-	290.125861	179.4
[M+CH3COO]-	304.141511	200.9
[M+Na-2H]-	266.102326	161.4
[M]+	245.12711142	152.9
[M]-	245.12820858	152.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.