CID 6481252

Chembl187817

Structural Information

Molecular Formula
C24H22Cl3N3O2
SMILES
COC(CN1C=C(C(=C1)C(C2=C(C=C(C=C2)Cl)Cl)N3C=CN=C3)C4=CC=C(C=C4)Cl)OC
InChI
InChI=1S/C24H22Cl3N3O2/c1-31-23(32-2)14-29-12-20(16-3-5-17(25)6-4-16)21(13-29)24(30-10-9-28-15-30)19-8-7-18(26)11-22(19)27/h3-13,15,23-24H,14H2,1-2H3
InChIKey
YUSXDIAJMZXZSW-UHFFFAOYSA-N
Compound name
1-[[4-(4-chlorophenyl)-1-(2,2-dimethoxyethyl)pyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

489.07776 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.08504 211.6
[M+Na]+ 512.06698 221.0
[M-H]- 488.07048 219.2
[M+NH4]+ 507.11158 219.6
[M+K]+ 528.04092 213.4
[M+H-H2O]+ 472.07502 200.0
[M+HCOO]- 534.07596 216.7
[M+CH3COO]- 548.09161 219.4
[M+Na-2H]- 510.05243 206.0
[M]+ 489.07721 220.4
[M]- 489.07831 220.4
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

No patent data available for this compound.