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

16
Patents

387.16953 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.17681 195.7
[M+Na]+ 410.15875 201.2
[M-H]- 386.16225 202.0
[M+NH4]+ 405.20335 199.9
[M+K]+ 426.13269 193.3
[M+H-H2O]+ 370.16679 181.2
[M+HCOO]- 432.16773 211.3
[M+CH3COO]- 446.18338 202.7
[M+Na-2H]- 408.14420 199.1
[M]+ 387.16898 191.7
[M]- 387.17008 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