CID 73775786

1415559-93-1

Structural Information

Molecular Formula
C16H12BrF2N3O2
SMILES
CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)F)C(=O)OC
InChI
InChI=1S/C16H12BrF2N3O2/c1-22-7-20-15-12(22)6-9(16(23)24-2)14(13(15)19)21-11-4-3-8(17)5-10(11)18/h3-7,21H,1-2H3
InChIKey
CLBKHICAWHYQLM-UHFFFAOYSA-N
Compound name
methyl 6-(4-bromo-2-fluoroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

395.0081 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.01538 181.9
[M+Na]+ 417.99732 196.4
[M-H]- 394.00082 188.5
[M+NH4]+ 413.04192 197.6
[M+K]+ 433.97126 183.4
[M+H-H2O]+ 378.00536 177.9
[M+HCOO]- 440.00630 200.8
[M+CH3COO]- 454.02195 219.3
[M+Na-2H]- 415.98277 184.7
[M]+ 395.00755 202.9
[M]- 395.00865 202.9
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