CID 479489

Chembl4208273

Structural Information

Molecular Formula
C27H20Cl2FN3
SMILES
C1=CC=C(C=C1)C(C2=CN(C=C2C3=CC=C(C=C3)F)CC4=C(C=C(C=C4)Cl)Cl)N5C=CN=C5
InChI
InChI=1S/C27H20Cl2FN3/c28-22-9-6-21(26(29)14-22)15-32-16-24(19-7-10-23(30)11-8-19)25(17-32)27(33-13-12-31-18-33)20-4-2-1-3-5-20/h1-14,16-18,27H,15H2
InChIKey
PMDHJMSTXBUAKB-UHFFFAOYSA-N
Compound name
1-[[1-[(2,4-dichlorophenyl)methyl]-4-(4-fluorophenyl)pyrrol-3-yl]-phenylmethyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

475.10184 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.10912 213.0
[M+Na]+ 498.09106 223.3
[M-H]- 474.09456 223.1
[M+NH4]+ 493.13566 220.8
[M+K]+ 514.06500 212.5
[M+H-H2O]+ 458.09910 198.9
[M+HCOO]- 520.10004 223.0
[M+CH3COO]- 534.11569 221.2
[M+Na-2H]- 496.07651 208.6
[M]+ 475.10129 217.2
[M]- 475.10239 217.2
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.