CID 3060248

Brn 5642749

Structural Information

Molecular Formula
C21H19N5O2
SMILES
C1CN(C(=O)C(=O)N1CC2=CC=C(C=C2)NC3=NC=CC=N3)C4=CC=CC=C4
InChI
InChI=1S/C21H19N5O2/c27-19-20(28)26(18-5-2-1-3-6-18)14-13-25(19)15-16-7-9-17(10-8-16)24-21-22-11-4-12-23-21/h1-12H,13-15H2,(H,22,23,24)
InChIKey
MNPPNLXNIKATMZ-UHFFFAOYSA-N
Compound name
1-phenyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

373.15387 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.16115 191.6
[M+Na]+ 396.14309 197.5
[M-H]- 372.14659 198.1
[M+NH4]+ 391.18769 196.4
[M+K]+ 412.11703 189.9
[M+H-H2O]+ 356.15113 177.4
[M+HCOO]- 418.15207 207.6
[M+CH3COO]- 432.16772 199.0
[M+Na-2H]- 394.12854 195.5
[M]+ 373.15332 187.3
[M]- 373.15442 187.3
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