CID 57545932

1100218-00-5

Structural Information

Molecular Formula

C₁₀H₉BrN₂O₂

SMILES

CCOC(=O)C1=C2C(=CC(=C1)Br)NC=N2

InChI

InChI=1S/C10H9BrN2O2/c1-2-15-10(14)7-3-6(11)4-8-9(7)13-5-12-8/h3-5H,2H2,1H3,(H,12,13)

InChIKey

FDERRXRFIWYPDC-UHFFFAOYSA-N

Compound name

ethyl 6-bromo-1H-benzimidazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 267.98474 Da
Monoisotopic Mass: 2.4
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]+	268.992016	149.1
[M+Na]+	290.973958	162.7
[M-H]-	266.977464	153.4
[M+NH4]+	286.018563	169.3
[M+K]+	306.947898	151.2
[M+H-H2O]+	250.982000	148.7
[M+HCOO]-	312.982941	168.7
[M+CH3COO]-	326.998591	189.9
[M+Na-2H]-	288.959406	156.2
[M]+	267.98419142	170.3
[M]-	267.98528858	170.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe