CID 21114161

1415564-99-6

Structural Information

Molecular Formula
C15H10BrF2N3O2
SMILES
CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)F)C(=O)O
InChI
InChI=1S/C15H10BrF2N3O2/c1-21-6-19-14-11(21)5-8(15(22)23)13(12(14)18)20-10-3-2-7(16)4-9(10)17/h2-6,20H,1H3,(H,22,23)
InChIKey
YBTSZTNYTYAQKE-UHFFFAOYSA-N
Compound name
6-(4-bromo-2-fluoroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

347
Patents

380.99246 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.99974 177.4
[M+Na]+ 403.98168 191.8
[M-H]- 379.98518 182.9
[M+NH4]+ 399.02628 192.9
[M+K]+ 419.95562 178.1
[M+H-H2O]+ 363.98972 173.8
[M+HCOO]- 425.99066 195.2
[M+CH3COO]- 440.00631 215.0
[M+Na-2H]- 401.96713 180.3
[M]+ 380.99191 196.5
[M]- 380.99301 196.5
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