CID 910

N-formylkynurenine

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₄

SMILES

C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)NC=O

InChI

InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)

InChIKey

BYHJHXPTQMMKCA-UHFFFAOYSA-N

Compound name

2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 91
References: 3501
Patents: 236.07971 Da
Monoisotopic Mass: -2.3
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]+	237.08699	150.9
[M+Na]+	259.06893	155.9
[M-H]-	235.07243	152.6
[M+NH4]+	254.11353	166.4
[M+K]+	275.04287	154.2
[M+H-H2O]+	219.07697	144.0
[M+HCOO]-	281.07791	173.1
[M+CH3COO]-	295.09356	194.0
[M+Na-2H]-	257.05438	152.7
[M]+	236.07916	149.1
[M]-	236.08026	149.1

Literature stripe

literature stripe

Patent stripe

patents stripe