CID 53396432

Ethyl 2-(5-bromo-1h-1,3-benzodiazol-2-yl)acetate

Structural Information

Molecular Formula

C₁₁H₁₁BrN₂O₂

SMILES

CCOC(=O)CC1=NC2=C(N1)C=C(C=C2)Br

InChI

InChI=1S/C11H11BrN2O2/c1-2-16-11(15)6-10-13-8-4-3-7(12)5-9(8)14-10/h3-5H,2,6H2,1H3,(H,13,14)

InChIKey

OVKDENCAYGBXKN-UHFFFAOYSA-N

Compound name

ethyl 2-(6-bromo-1H-benzimidazol-2-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 282.0004 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]+	283.007676	153.8
[M+Na]+	304.989618	166.9
[M-H]-	280.993124	157.8
[M+NH4]+	300.034223	173.4
[M+K]+	320.963558	155.2
[M+H-H2O]+	264.997660	153.2
[M+HCOO]-	326.998601	173.0
[M+CH3COO]-	341.014251	192.7
[M+Na-2H]-	302.975066	160.3
[M]+	281.99985142	175.2
[M]-	282.00094858	175.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe