CID 339320

Nsc365417

Structural Information

Molecular Formula
C28H22Cl3N3O2
SMILES
C1C2C3C4C(N2C5=CC=C(C=C5)Cl)CC(=O)C4(N(C3C1=O)C6=CC=C(C=C6)Cl)NC7=CC=C(C=C7)Cl
InChI
InChI=1S/C28H22Cl3N3O2/c29-15-1-7-18(8-2-15)32-28-24(36)14-22-26(28)25-21(33(22)19-9-3-16(30)4-10-19)13-23(35)27(25)34(28)20-11-5-17(31)6-12-20/h1-12,21-22,25-27,32H,13-14H2
InChIKey
GKVKABOASYBYJY-UHFFFAOYSA-N
Compound name
1-(4-chloroanilino)-5,12-bis(4-chlorophenyl)-5,12-diazatetracyclo[7.2.1.04,11.06,10]dodecane-2,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.07776 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.08504 229.6
[M+Na]+ 560.06698 239.5
[M-H]- 536.07048 240.3
[M+NH4]+ 555.11158 245.5
[M+K]+ 576.04092 230.8
[M+H-H2O]+ 520.07502 221.5
[M+HCOO]- 582.07596 231.3
[M+CH3COO]- 596.09161 236.7
[M+Na-2H]- 558.05243 219.5
[M]+ 537.07721 234.5
[M]- 537.07831 234.5
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.