CID 139593402

Rm3rx36h4y

Structural Information

Molecular Formula
C16H13BrF2N4O3
SMILES
C1=CC(=C(C=C1Br)F)NC2=C(C3=C(C=C2C(=O)NOCCO)NC=N3)F
InChI
InChI=1S/C16H13BrF2N4O3/c17-8-1-2-11(10(18)5-8)22-14-9(16(25)23-26-4-3-24)6-12-15(13(14)19)21-7-20-12/h1-2,5-7,22,24H,3-4H2,(H,20,21)(H,23,25)
InChIKey
QTZWAOWRAYNIGD-UHFFFAOYSA-N
Compound name
6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

426.01392 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.02120 185.5
[M+Na]+ 449.00314 196.7
[M-H]- 425.00664 189.0
[M+NH4]+ 444.04774 197.7
[M+K]+ 464.97708 182.7
[M+H-H2O]+ 409.01118 180.7
[M+HCOO]- 471.01212 202.6
[M+CH3COO]- 485.02777 220.9
[M+Na-2H]- 446.98859 189.0
[M]+ 426.01337 203.2
[M]- 426.01447 203.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe