CID 4173681

515832-53-8

Structural Information

Molecular Formula

C₁₀H₈BrNO₃

SMILES

CC(=O)OC1=C(C=C(C(=C1)Br)C#N)OC

InChI

InChI=1S/C10H8BrNO3/c1-6(13)15-10-4-8(11)7(5-12)3-9(10)14-2/h3-4H,1-2H3

InChIKey

ASXPDEWOKWKDBJ-UHFFFAOYSA-N

Compound name

(5-bromo-4-cyano-2-methoxyphenyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 268.96875 Da
Monoisotopic Mass: 2.1
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]+	269.976026	143.8
[M+Na]+	291.957968	158.1
[M-H]-	267.961474	148.9
[M+NH4]+	287.002573	162.3
[M+K]+	307.931908	147.6
[M+H-H2O]+	251.966010	137.0
[M+HCOO]-	313.966951	164.1
[M+CH3COO]-	327.982601	204.7
[M+Na-2H]-	289.943416	149.1
[M]+	268.96820142	159.2
[M]-	268.96929858	159.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.