CID 6481293

Chembl420248

Structural Information

Molecular Formula
C21H17Cl2N3S
SMILES
CSC1=CC=C(C=C1)C2=CNC=C2C(C3=C(C=C(C=C3)Cl)Cl)N4C=CN=C4
InChI
InChI=1S/C21H17Cl2N3S/c1-27-16-5-2-14(3-6-16)18-11-25-12-19(18)21(26-9-8-24-13-26)17-7-4-15(22)10-20(17)23/h2-13,21,25H,1H3
InChIKey
FXVBCYIZDNNSCJ-UHFFFAOYSA-N
Compound name
1-[(2,4-dichlorophenyl)-[4-(4-methylsulfanylphenyl)-1H-pyrrol-3-yl]methyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

413.05203 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.05931 194.5
[M+Na]+ 436.04125 206.2
[M-H]- 412.04475 203.1
[M+NH4]+ 431.08585 206.2
[M+K]+ 452.01519 196.7
[M+H-H2O]+ 396.04929 185.5
[M+HCOO]- 458.05023 201.3
[M+CH3COO]- 472.06588 204.3
[M+Na-2H]- 434.02670 190.1
[M]+ 413.05148 200.5
[M]- 413.05258 200.5
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.