CID 6481244

Chembl190990

Structural Information

Molecular Formula
C24H20ClN3O2
SMILES
COC(=O)/C=C/N1C=C(C(=C1)C(C2=CC=CC=C2)N3C=CN=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H20ClN3O2/c1-30-23(29)11-13-27-15-21(18-7-9-20(25)10-8-18)22(16-27)24(28-14-12-26-17-28)19-5-3-2-4-6-19/h2-17,24H,1H3/b13-11+
InChIKey
LDZRGHHQXWOXDD-ACCUITESSA-N
Compound name
methyl (E)-3-[3-(4-chlorophenyl)-4-[imidazol-1-yl(phenyl)methyl]pyrrol-1-yl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.1244 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.13168 200.2
[M+Na]+ 440.11362 208.7
[M-H]- 416.11712 209.8
[M+NH4]+ 435.15822 210.0
[M+K]+ 456.08756 200.9
[M+H-H2O]+ 400.12166 188.6
[M+HCOO]- 462.12260 216.6
[M+CH3COO]- 476.13825 209.7
[M+Na-2H]- 438.09907 197.6
[M]+ 417.12385 205.3
[M]- 417.12495 205.3
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.