CID 504482

Chembl56435

Structural Information

Molecular Formula
C22H13F4N3
SMILES
C1=CC(=C2C(=C1)N(C(=N2)C3=C(C=CC=C3F)F)CC4=C(C=CC=C4F)F)CC#N
InChI
InChI=1S/C22H13F4N3/c23-15-5-2-6-16(24)14(15)12-29-19-9-1-4-13(10-11-27)21(19)28-22(29)20-17(25)7-3-8-18(20)26/h1-9H,10,12H2
InChIKey
DSGAOSSTIRKDNC-UHFFFAOYSA-N
Compound name
2-[2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]benzimidazol-4-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

395.10455 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.11183 189.4
[M+Na]+ 418.09377 203.9
[M-H]- 394.09727 190.7
[M+NH4]+ 413.13837 199.2
[M+K]+ 434.06771 191.8
[M+H-H2O]+ 378.10181 169.2
[M+HCOO]- 440.10275 203.3
[M+CH3COO]- 454.11840 197.4
[M+Na-2H]- 416.07922 188.1
[M]+ 395.10400 183.2
[M]- 395.10510 183.2
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.