CID 39683

50527-27-0

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₄

SMILES

CCCCNC1=C(C(=O)OC2=CC=CC=C21)[N+](=O)[O-]

InChI

InChI=1S/C13H14N2O4/c1-2-3-8-14-11-9-6-4-5-7-10(9)19-13(16)12(11)15(17)18/h4-7,14H,2-3,8H2,1H3

InChIKey

UMKVLFMFXZVPTH-UHFFFAOYSA-N

Compound name

4-(butylamino)-3-nitrochromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 262.09537 Da
Monoisotopic Mass: 3.5
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]+	263.102646	155.6
[M+Na]+	285.084588	163.0
[M-H]-	261.088094	161.1
[M+NH4]+	280.129193	171.1
[M+K]+	301.058528	157.1
[M+H-H2O]+	245.092630	152.9
[M+HCOO]-	307.093571	180.3
[M+CH3COO]-	321.109221	194.0
[M+Na-2H]-	283.070036	165.1
[M]+	262.09482142	157.7
[M]-	262.09591858	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe