CID 3060247

77916-97-3

Structural Information

Molecular Formula
C22H21N5O2
SMILES
C1CN(C(=O)C(=O)N1CC2=CC=CC=C2)CC3=CC=C(C=C3)NC4=NC=CC=N4
InChI
InChI=1S/C22H21N5O2/c28-20-21(29)27(14-13-26(20)15-17-5-2-1-3-6-17)16-18-7-9-19(10-8-18)25-22-23-11-4-12-24-22/h1-12H,13-16H2,(H,23,24,25)
InChIKey
ZCLGFADSFCRJBR-UHFFFAOYSA-N
Compound name
1-benzyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

387.16953 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.176806 195.7
[M+Na]+ 410.158748 201.2
[M-H]- 386.162254 202.0
[M+NH4]+ 405.203353 199.9
[M+K]+ 426.132688 193.3
[M+H-H2O]+ 370.166790 181.2
[M+HCOO]- 432.167731 211.3
[M+CH3COO]- 446.183381 202.7
[M+Na-2H]- 408.144196 199.1
[M]+ 387.16898142 191.7
[M]- 387.17007858 191.7
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

patents stripe