CID 503728

2-(2,6-difluorophenyl)-3-[(2,6-difluorophenyl)methyl]benzimidazole-5-carboxylic acid

Structural Information

Molecular Formula
C21H12F4N2O2
SMILES
C1=CC(=C(C(=C1)F)CN2C3=C(C=CC(=C3)C(=O)O)N=C2C4=C(C=CC=C4F)F)F
InChI
InChI=1S/C21H12F4N2O2/c22-13-3-1-4-14(23)12(13)10-27-18-9-11(21(28)29)7-8-17(18)26-20(27)19-15(24)5-2-6-16(19)25/h1-9H,10H2,(H,28,29)
InChIKey
PXVOCXPIPOWIDO-UHFFFAOYSA-N
Compound name
2-(2,6-difluorophenyl)-3-[(2,6-difluorophenyl)methyl]benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.0835 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.09078 191.0
[M+Na]+ 423.07272 203.9
[M-H]- 399.07622 194.5
[M+NH4]+ 418.11732 201.7
[M+K]+ 439.04666 195.1
[M+H-H2O]+ 383.08076 177.8
[M+HCOO]- 445.08170 207.0
[M+CH3COO]- 459.09735 200.7
[M+Na-2H]- 421.05817 189.5
[M]+ 400.08295 190.3
[M]- 400.08405 190.3
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

No patent data available for this compound.