CID 156219

7-butoxycoumarin

Structural Information

Molecular Formula

C₁₃H₁₄O₃

SMILES

CCCCOC1=CC2=C(C=C1)C=CC(=O)O2

InChI

InChI=1S/C13H14O3/c1-2-3-8-15-11-6-4-10-5-7-13(14)16-12(10)9-11/h4-7,9H,2-3,8H2,1H3

InChIKey

BDOGTORASJEUBW-UHFFFAOYSA-N

Compound name

7-butoxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 16
Patents: 218.0943 Da
Monoisotopic Mass: 3.2
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]+	219.10158	145.0
[M+Na]+	241.08352	160.1
[M+NH4]+	236.12812	153.9
[M+K]+	257.05746	152.6
[M-H]-	217.08702	149.3
[M+Na-2H]-	239.06897	152.1
[M]+	218.09375	148.5
[M]-	218.09485	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe