CID 737265

Maybridge4_000243

Structural Information

Molecular Formula

C₁₅H₁₄N₂O₃

SMILES

CC1=C(C=C(C=C1)C(=O)OC)NC(=O)C2=CC=NC=C2

InChI

InChI=1S/C15H14N2O3/c1-10-3-4-12(15(19)20-2)9-13(10)17-14(18)11-5-7-16-8-6-11/h3-9H,1-2H3,(H,17,18)

InChIKey

RJKNNQVKQDHRQK-UHFFFAOYSA-N

Compound name

methyl 4-methyl-3-(pyridine-4-carbonylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1
Patents: 270.10043 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]+	271.107706	160.7
[M+Na]+	293.089648	167.8
[M-H]-	269.093154	166.4
[M+NH4]+	288.134253	175.2
[M+K]+	309.063588	165.1
[M+H-H2O]+	253.097690	152.1
[M+HCOO]-	315.098631	183.6
[M+CH3COO]-	329.114281	199.8
[M+Na-2H]-	291.075096	165.0
[M]+	270.09988142	162.2
[M]-	270.10097858	162.2

Literature stripe

literature stripe

Patent stripe

patents stripe