CID 492684

Chembl57770

Structural Information

Molecular Formula
C21H13F4N5
SMILES
C1=CC(=C2C(=C1)N(C(=N2)C3=C(C=CC=C3F)F)CC4=C(C=CC=C4F)F)CN=[N+]=[N-]
InChI
InChI=1S/C21H13F4N5/c22-14-5-2-6-15(23)13(14)11-30-18-9-1-4-12(10-27-29-26)20(18)28-21(30)19-16(24)7-3-8-17(19)25/h1-9H,10-11H2
InChIKey
CRIGPQWXFGQMSD-UHFFFAOYSA-N
Compound name
4-(azidomethyl)-2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

411.11072 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.11800 194.0
[M+Na]+ 434.09994 205.2
[M-H]- 410.10344 200.6
[M+NH4]+ 429.14454 204.8
[M+K]+ 450.07388 191.4
[M+H-H2O]+ 394.10798 183.1
[M+HCOO]- 456.10892 218.3
[M+CH3COO]- 470.12457 230.2
[M+Na-2H]- 432.08539 198.7
[M]+ 411.11017 191.3
[M]- 411.11127 191.3
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

patents stripe