CID 3060255

Brn 5653166

Structural Information

Molecular Formula
C22H20ClN5O2
SMILES
C1CN(C(=O)C(=O)N1CC2=CC=C(C=C2)NC3=NC=CC=N3)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H20ClN5O2/c23-18-6-2-16(3-7-18)14-27-12-13-28(21(30)20(27)29)15-17-4-8-19(9-5-17)26-22-24-10-1-11-25-22/h1-11H,12-15H2,(H,24,25,26)
InChIKey
WEJODZKDXQJYQK-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methyl]-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

421.13055 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.13783 202.4
[M+Na]+ 444.11977 209.4
[M-H]- 420.12327 208.7
[M+NH4]+ 439.16437 206.3
[M+K]+ 460.09371 200.5
[M+H-H2O]+ 404.12781 188.1
[M+HCOO]- 466.12875 213.3
[M+CH3COO]- 480.14440 209.2
[M+Na-2H]- 442.10522 204.4
[M]+ 421.13000 201.1
[M]- 421.13110 201.1
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