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

111
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 166.5
[M+Na]+ 315.13287 172.8
[M-H]- 291.13637 170.3
[M+NH4]+ 310.17747 174.8
[M+K]+ 331.10681 166.0
[M+H-H2O]+ 275.14091 154.0
[M+HCOO]- 337.14185 187.9
[M+CH3COO]- 351.15750 175.9
[M+Na-2H]- 313.11832 177.1
[M]+ 292.14310 164.5
[M]- 292.14420 164.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.