CID 40079

2-((4-pyridinylcarbonyl)amino)benzoic acid methyl ester monohydrochloride

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₃

SMILES

COC(=O)C1=CC=CC=C1NC(=O)C2=CC=NC=C2

InChI

InChI=1S/C14H12N2O3/c1-19-14(18)11-4-2-3-5-12(11)16-13(17)10-6-8-15-9-7-10/h2-9H,1H3,(H,16,17)

InChIKey

WEKMIMCAEGYNET-UHFFFAOYSA-N

Compound name

methyl 2-(pyridine-4-carbonylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 256.08478 Da
Monoisotopic Mass: 2.2
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]+	257.092056	156.3
[M+Na]+	279.073998	162.8
[M-H]-	255.077504	161.7
[M+NH4]+	274.118603	171.0
[M+K]+	295.047938	160.2
[M+H-H2O]+	239.082040	147.6
[M+HCOO]-	301.082981	179.4
[M+CH3COO]-	315.098631	195.6
[M+Na-2H]-	277.059446	161.8
[M]+	256.08423142	157.0
[M]-	256.08532858	157.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe