CID 457004

Chembl132551

Structural Information

Molecular Formula
C18H13Cl3N2O
SMILES
C1C2=C(C=C(C=C2)Cl)C(O1)(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C18H13Cl3N2O/c19-13-2-1-12-9-24-18(16(12)7-13,10-23-6-5-22-11-23)15-4-3-14(20)8-17(15)21/h1-8,11H,9-10H2
InChIKey
XMPVOOLINOFDMN-UHFFFAOYSA-N
Compound name
1-[[6-chloro-1-(2,4-dichlorophenyl)-3H-2-benzofuran-1-yl]methyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.00934 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.01662 186.5
[M+Na]+ 400.99856 198.3
[M-H]- 377.00206 193.5
[M+NH4]+ 396.04316 202.1
[M+K]+ 416.97250 191.2
[M+H-H2O]+ 361.00660 177.8
[M+HCOO]- 423.00754 191.7
[M+CH3COO]- 437.02319 196.8
[M+Na-2H]- 398.98401 186.1
[M]+ 378.00879 191.3
[M]- 378.00989 191.3
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.