CID 154700055

Ns00117765

Structural Information

Molecular Formula

C₁₄H₁₇NO₃

SMILES

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

InChI

InChI=1S/C14H17NO3/c1-2-3-6-15-9-10-7-14(17)18-13-8-11(16)4-5-12(10)13/h4-5,7-8,15-16H,2-3,6,9H2,1H3

InChIKey

WLMCNDYSKYNNLU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 247.12085 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]+	248.128126	154.4
[M+Na]+	270.110068	162.8
[M-H]-	246.113574	158.6
[M+NH4]+	265.154673	171.1
[M+K]+	286.084008	160.1
[M+H-H2O]+	230.118110	147.7
[M+HCOO]-	292.119051	176.6
[M+CH3COO]-	306.134701	195.2
[M+Na-2H]-	268.095516	161.8
[M]+	247.12030142	157.7
[M]-	247.12139858	157.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.