CID 457001

Chembl134654

Structural Information

Molecular Formula
C18H12Cl4N2O
SMILES
C1C2=C(C=C(C=C2Cl)Cl)C(O1)(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C18H12Cl4N2O/c19-11-1-2-14(17(22)6-11)18(9-24-4-3-23-10-24)15-5-12(20)7-16(21)13(15)8-25-18/h1-7,10H,8-9H2
InChIKey
XHEXDWWNNBFRFC-UHFFFAOYSA-N
Compound name
1-[[4,6-dichloro-1-(2,4-dichlorophenyl)-3H-2-benzofuran-1-yl]methyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

411.97037 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.97765 193.5
[M+Na]+ 434.95959 205.2
[M-H]- 410.96309 198.6
[M+NH4]+ 430.00419 207.4
[M+K]+ 450.93353 198.3
[M+H-H2O]+ 394.96763 184.8
[M+HCOO]- 456.96857 192.8
[M+CH3COO]- 470.98422 202.2
[M+Na-2H]- 432.94504 190.9
[M]+ 411.96982 197.6
[M]- 411.97092 197.6
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