CID 71722059

Mjn110

Structural Information

Molecular Formula
C22H21Cl2N3O4
SMILES
C1CC(=O)N(C1=O)OC(=O)N2CCN(CC2)C(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H21Cl2N3O4/c23-17-5-1-15(2-6-17)21(16-3-7-18(24)8-4-16)25-11-13-26(14-12-25)22(30)31-27-19(28)9-10-20(27)29/h1-8,21H,9-14H2
InChIKey
BEADRWVIFHOSGN-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

30
References

216
Patents

461.0909 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.09818 205.3
[M+Na]+ 484.08012 210.8
[M-H]- 460.08362 212.5
[M+NH4]+ 479.12472 211.7
[M+K]+ 500.05406 204.5
[M+H-H2O]+ 444.08816 193.8
[M+HCOO]- 506.08910 208.6
[M+CH3COO]- 520.10475 211.9
[M+Na-2H]- 482.06557 199.3
[M]+ 461.09035 204.8
[M]- 461.09145 204.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe