CID 11687907

Msx-122

Structural Information

Molecular Formula

C₁₆H₁₆N₆

SMILES

C1=CN=C(N=C1)NCC2=CC=C(C=C2)CNC3=NC=CC=N3

InChI

InChI=1S/C16H16N6/c1-7-17-15(18-8-1)21-11-13-3-5-14(6-4-13)12-22-16-19-9-2-10-20-16/h1-10H,11-12H2,(H,17,18,21)(H,19,20,22)

InChIKey

PXZXYRKDDXKDTK-UHFFFAOYSA-N

Compound name

N-[[4-[(pyrimidin-2-ylamino)methyl]phenyl]methyl]pyrimidin-2-amine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 116
Patents: 292.14365 Da
Monoisotopic Mass: 2.1
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]+	293.150926	166.5
[M+Na]+	315.132868	172.8
[M-H]-	291.136374	170.3
[M+NH4]+	310.177473	174.8
[M+K]+	331.106808	166.0
[M+H-H2O]+	275.140910	154.0
[M+HCOO]-	337.141851	187.9
[M+CH3COO]-	351.157501	175.9
[M+Na-2H]-	313.118316	177.1
[M]+	292.14310142	164.5
[M]-	292.14419858	164.5

Literature stripe

literature stripe

Patent stripe

patents stripe