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: 9
Patents: 426.01392 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	427.021196	185.5
[M+Na]+	449.003138	196.7
[M-H]-	425.006644	189.0
[M+NH4]+	444.047743	197.7
[M+K]+	464.977078	182.7
[M+H-H2O]+	409.011180	180.7
[M+HCOO]-	471.012121	202.6
[M+CH3COO]-	485.027771	220.9
[M+Na-2H]-	446.988586	189.0
[M]+	426.01337142	203.2
[M]-	426.01446858	203.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe