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

101
Patents

292.14365 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.15093 167.9
[M+Na]+ 315.13287 183.2
[M+NH4]+ 310.17747 174.9
[M+K]+ 331.10681 174.7
[M-H]- 291.13637 173.8
[M+Na-2H]- 313.11832 180.5
[M]+ 292.14310 171.7
[M]- 292.14420 171.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe