CID 6481288

Chembl90796

Structural Information

Molecular Formula
C21H14Cl2N4
SMILES
C1=CC(=CC=C1C#N)C2=CNC=C2C(C3=C(C=C(C=C3)Cl)Cl)N4C=CN=C4
InChI
InChI=1S/C21H14Cl2N4/c22-16-5-6-17(20(23)9-16)21(27-8-7-25-13-27)19-12-26-11-18(19)15-3-1-14(10-24)2-4-15/h1-9,11-13,21,26H
InChIKey
UEQSTADAVQNNDM-UHFFFAOYSA-N
Compound name
4-[4-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]-1H-pyrrol-3-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

392.05954 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.06682 195.4
[M+Na]+ 415.04876 207.9
[M-H]- 391.05226 199.5
[M+NH4]+ 410.09336 204.5
[M+K]+ 431.02270 195.6
[M+H-H2O]+ 375.05680 177.4
[M+HCOO]- 437.05774 202.9
[M+CH3COO]- 451.07339 202.7
[M+Na-2H]- 413.03421 192.4
[M]+ 392.05899 192.6
[M]- 392.06009 192.6
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

No patent data available for this compound.