CID 40065

51592-06-4

Structural Information

Molecular Formula
C16H10Cl4N4O2
SMILES
C1=CC=C(C=C1)C23C(N(C(=O)N2Cl)Cl)(N(C(=O)N3Cl)Cl)C4=CC=CC=C4
InChI
InChI=1S/C16H10Cl4N4O2/c17-21-13(25)23(19)16(12-9-5-2-6-10-12)15(21,11-7-3-1-4-8-11)22(18)14(26)24(16)20/h1-10H
InChIKey
FJQZXCPWAGYPSD-UHFFFAOYSA-N
Compound name
1,3,4,6-tetrachloro-3a,6a-diphenylimidazo[4,5-d]imidazole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

142
References

10713
Patents

429.95578 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.96306 189.2
[M+Na]+ 452.94500 201.3
[M-H]- 428.94850 191.8
[M+NH4]+ 447.98960 202.7
[M+K]+ 468.91894 194.5
[M+H-H2O]+ 412.95304 179.0
[M+HCOO]- 474.95398 185.7
[M+CH3COO]- 488.96963 197.1
[M+Na-2H]- 450.93045 186.3
[M]+ 429.95523 190.5
[M]- 429.95633 190.5
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