CID 203510

B(sub 67)

Structural Information

Molecular Formula

C₁₃H₁₀BrNO₃

SMILES

C1=CC=C(C(=C1)CN2C=CC=C(C2=O)C(=O)O)Br

InChI

InChI=1S/C13H10BrNO3/c14-11-6-2-1-4-9(11)8-15-7-3-5-10(12(15)16)13(17)18/h1-7H,8H2,(H,17,18)

InChIKey

HVFCCWZCNNLGNA-UHFFFAOYSA-N

Compound name

1-[(2-bromophenyl)methyl]-2-oxopyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 306.9844 Da
Monoisotopic Mass: 2.9
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]+	307.991676	156.1
[M+Na]+	329.973618	168.0
[M-H]-	305.977124	163.3
[M+NH4]+	325.018223	172.8
[M+K]+	345.947558	156.1
[M+H-H2O]+	289.981660	154.9
[M+HCOO]-	351.982601	175.5
[M+CH3COO]-	365.998251	197.5
[M+Na-2H]-	327.959066	162.0
[M]+	306.98385142	175.5
[M]-	306.98494858	175.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe