CID 81561142

3-bromo-5-(prop-2-enamido)benzoic acid

Structural Information

Molecular Formula

C₁₀H₈BrNO₃

SMILES

C=CC(=O)NC1=CC(=CC(=C1)C(=O)O)Br

InChI

InChI=1S/C10H8BrNO3/c1-2-9(13)12-8-4-6(10(14)15)3-7(11)5-8/h2-5H,1H2,(H,12,13)(H,14,15)

InChIKey

FCEOSLQEBPBBQR-UHFFFAOYSA-N

Compound name

3-bromo-5-(prop-2-enoylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 268.96875 Da
Monoisotopic Mass: 1.9
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	148.1
[M+Na]+	291.957968	158.6
[M-H]-	267.961474	153.2
[M+NH4]+	287.002573	167.1
[M+K]+	307.931908	146.8
[M+H-H2O]+	251.966010	147.4
[M+HCOO]-	313.966951	168.4
[M+CH3COO]-	327.982601	193.4
[M+Na-2H]-	289.943416	152.6
[M]+	268.96820142	165.7
[M]-	268.96929858	165.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.