CID 3060254

Brn 5665124

Structural Information

Molecular Formula
C22H20N6O4
SMILES
C1CN(C(=O)C(=O)N1CC2=CC=C(C=C2)NC3=NC=CC=N3)CC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C22H20N6O4/c29-20-21(30)27(15-17-4-8-19(9-5-17)28(31)32)13-12-26(20)14-16-2-6-18(7-3-16)25-22-23-10-1-11-24-22/h1-11H,12-15H2,(H,23,24,25)
InChIKey
JJJKZKRFLJXTQH-UHFFFAOYSA-N
Compound name
1-[(4-nitrophenyl)methyl]-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.1546 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.16188 202.1
[M+Na]+ 455.14382 205.5
[M-H]- 431.14732 208.9
[M+NH4]+ 450.18842 203.3
[M+K]+ 471.11776 194.5
[M+H-H2O]+ 415.15186 191.7
[M+HCOO]- 477.15280 218.4
[M+CH3COO]- 491.16845 225.0
[M+Na-2H]- 453.12927 207.7
[M]+ 432.15405 196.7
[M]- 432.15515 196.7
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

No patent data available for this compound.