CID 46906951

Chembl1164559

Structural Information

Molecular Formula

C₁₇H₁₈N₄O₂

SMILES

CN(CC1=CC=C(C=C1)OC)C2=NC=NC(=C2N)C3=CC=CO3

InChI

InChI=1S/C17H18N4O2/c1-21(10-12-5-7-13(22-2)8-6-12)17-15(18)16(19-11-20-17)14-4-3-9-23-14/h3-9,11H,10,18H2,1-2H3

InChIKey

JOILFKKJFYEZMD-UHFFFAOYSA-N

Compound name

6-(furan-2-yl)-4-N-[(4-methoxyphenyl)methyl]-4-N-methylpyrimidine-4,5-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 310.14297 Da
Monoisotopic Mass: 2.2
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]+	311.150246	172.7
[M+Na]+	333.132188	180.3
[M-H]-	309.135694	182.1
[M+NH4]+	328.176793	184.7
[M+K]+	349.106128	177.8
[M+H-H2O]+	293.140230	162.2
[M+HCOO]-	355.141171	197.0
[M+CH3COO]-	369.156821	184.4
[M+Na-2H]-	331.117636	176.7
[M]+	310.14242142	175.5
[M]-	310.14351858	175.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.