CID 210902

Brn 0718381

Structural Information

Molecular Formula
C20H27N7O
SMILES
C1CCN(CC1)C2=NC(=NC(=N2)N)CN3CCN(CC3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C20H27N7O/c21-19-22-17(23-20(24-19)27-9-5-2-6-10-27)15-25-11-13-26(14-12-25)18(28)16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15H2,(H2,21,22,23,24)
InChIKey
ARFRNWFGVMVSOQ-UHFFFAOYSA-N
Compound name
[4-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)methyl]piperazin-1-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.22772 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.23500 196.8
[M+Na]+ 404.21694 199.0
[M-H]- 380.22044 198.9
[M+NH4]+ 399.26154 198.0
[M+K]+ 420.19088 191.6
[M+H-H2O]+ 364.22498 181.5
[M+HCOO]- 426.22592 204.3
[M+CH3COO]- 440.24157 201.0
[M+Na-2H]- 402.20239 197.0
[M]+ 381.22717 186.5
[M]- 381.22827 186.5
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.