CID 48227

3-propylcoumarin

Structural Information

Molecular Formula

C₁₂H₁₂O₂

SMILES

CCCC1=CC2=CC=CC=C2OC1=O

InChI

InChI=1S/C12H12O2/c1-2-5-10-8-9-6-3-4-7-11(9)14-12(10)13/h3-4,6-8H,2,5H2,1H3

InChIKey

OBYARYNRNPJPHW-UHFFFAOYSA-N

Compound name

3-propylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 32
Patents: 188.08372 Da
Monoisotopic Mass: 3.3
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]+	189.090996	136.6
[M+Na]+	211.072938	146.5
[M-H]-	187.076444	142.4
[M+NH4]+	206.117543	156.6
[M+K]+	227.046878	144.6
[M+H-H2O]+	171.080980	130.7
[M+HCOO]-	233.081921	159.9
[M+CH3COO]-	247.097571	183.3
[M+Na-2H]-	209.058386	146.1
[M]+	188.08317142	140.0
[M]-	188.08426858	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe