CID 85782015

Ns00117019

Structural Information

Molecular Formula

C₁₅H₁₉NO₃

SMILES

CCCCNCC1=CC(=O)OC2=C1C=CC(=C2)OC

InChI

InChI=1S/C15H19NO3/c1-3-4-7-16-10-11-8-15(17)19-14-9-12(18-2)5-6-13(11)14/h5-6,8-9,16H,3-4,7,10H2,1-2H3

InChIKey

AHKHKMDMRHPLNJ-UHFFFAOYSA-N

Compound name

4-(butylaminomethyl)-7-methoxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 261.1365 Da
Monoisotopic Mass: 2.5
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]+	262.14378	158.8
[M+Na]+	284.12572	167.2
[M-H]-	260.12922	164.2
[M+NH4]+	279.17032	175.6
[M+K]+	300.09966	165.1
[M+H-H2O]+	244.13376	151.6
[M+HCOO]-	306.13470	182.2
[M+CH3COO]-	320.15035	200.7
[M+Na-2H]-	282.11117	166.1
[M]+	261.13595	164.3
[M]-	261.13705	164.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.