CID 492683

Chembl294004

Structural Information

Molecular Formula
C21H13ClF4N2
SMILES
C1=CC(=C2C(=C1)N(C(=N2)C3=C(C=CC=C3F)F)CC4=C(C=CC=C4F)F)CCl
InChI
InChI=1S/C21H13ClF4N2/c22-10-12-4-1-9-18-20(12)27-21(19-16(25)7-3-8-17(19)26)28(18)11-13-14(23)5-2-6-15(13)24/h1-9H,10-11H2
InChIKey
PENUREVAVQXFHC-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

404.07034 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.07762 191.7
[M+Na]+ 427.05956 206.3
[M-H]- 403.06306 195.7
[M+NH4]+ 422.10416 204.2
[M+K]+ 443.03350 195.3
[M+H-H2O]+ 387.06760 178.2
[M+HCOO]- 449.06854 205.0
[M+CH3COO]- 463.08419 202.0
[M+Na-2H]- 425.04501 190.9
[M]+ 404.06979 193.6
[M]- 404.07089 193.6
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