CID 22482478

Chembl58007

Structural Information

Molecular Formula
C23H16F4N2O2
SMILES
CC(=O)OCC1=C2C(=CC=C1)N(C(=N2)C3=C(C=CC=C3F)F)CC4=C(C=CC=C4F)F
InChI
InChI=1S/C23H16F4N2O2/c1-13(30)31-12-14-5-2-10-20-22(14)28-23(21-18(26)8-4-9-19(21)27)29(20)11-15-16(24)6-3-7-17(15)25/h2-10H,11-12H2,1H3
InChIKey
OEFKKIOENWZRER-UHFFFAOYSA-N
Compound name
[2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]benzimidazol-4-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

428.11478 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.12206 200.9
[M+Na]+ 451.10400 213.3
[M-H]- 427.10750 205.3
[M+NH4]+ 446.14860 211.2
[M+K]+ 467.07794 204.8
[M+H-H2O]+ 411.11204 186.8
[M+HCOO]- 473.11298 217.6
[M+CH3COO]- 487.12863 210.3
[M+Na-2H]- 449.08945 198.5
[M]+ 428.11423 202.3
[M]- 428.11533 202.3
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