CID 48228

3-butylcoumarin

Structural Information

Molecular Formula

C₁₃H₁₄O₂

SMILES

CCCCC1=CC2=CC=CC=C2OC1=O

InChI

InChI=1S/C13H14O2/c1-2-3-6-11-9-10-7-4-5-8-12(10)15-13(11)14/h4-5,7-9H,2-3,6H2,1H3

InChIKey

ILNZTQHAUGSLGG-UHFFFAOYSA-N

Compound name

3-butylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 202.09938 Da
Monoisotopic Mass: 3.8
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]+	203.10666	141.5
[M+Na]+	225.08860	150.9
[M-H]-	201.09210	147.1
[M+NH4]+	220.13320	160.9
[M+K]+	241.06254	148.8
[M+H-H2O]+	185.09664	135.3
[M+HCOO]-	247.09758	164.4
[M+CH3COO]-	261.11323	186.4
[M+Na-2H]-	223.07405	150.3
[M]+	202.09883	145.2
[M]-	202.09993	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe