CID 3060269

Brn 5648675

Structural Information

Molecular Formula
C23H21ClN4O2
SMILES
C1CN(C(=O)C(=O)N1CC2=CC=CC=C2)CC3=CC=C(C=C3)NC4=NC=C(C=C4)Cl
InChI
InChI=1S/C23H21ClN4O2/c24-19-8-11-21(25-14-19)26-20-9-6-18(7-10-20)16-28-13-12-27(22(29)23(28)30)15-17-4-2-1-3-5-17/h1-11,14H,12-13,15-16H2,(H,25,26)
InChIKey
SJRDRQYLNQXQJR-UHFFFAOYSA-N
Compound name
1-benzyl-4-[[4-[(5-chloropyridin-2-yl)amino]phenyl]methyl]piperazine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.1353 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.14258 202.5
[M+Na]+ 443.12452 209.1
[M-H]- 419.12802 210.0
[M+NH4]+ 438.16912 207.9
[M+K]+ 459.09846 200.4
[M+H-H2O]+ 403.13256 188.9
[M+HCOO]- 465.13350 214.6
[M+CH3COO]- 479.14915 209.8
[M+Na-2H]- 441.10997 203.9
[M]+ 420.13475 201.2
[M]- 420.13585 201.2
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.