CID 48226

3-ethylcoumarin

Structural Information

Molecular Formula

C₁₁H₁₀O₂

SMILES

CCC1=CC2=CC=CC=C2OC1=O

InChI

InChI=1S/C11H10O2/c1-2-8-7-9-5-3-4-6-10(9)13-11(8)12/h3-7H,2H2,1H3

InChIKey

LKAXCASKXOSFIU-UHFFFAOYSA-N

Compound name

3-ethylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 84
Patents: 174.06808 Da
Monoisotopic Mass: 2.7
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]+	175.07536	131.7
[M+Na]+	197.05730	142.1
[M-H]-	173.06080	137.8
[M+NH4]+	192.10190	152.3
[M+K]+	213.03124	140.4
[M+H-H2O]+	157.06534	126.1
[M+HCOO]-	219.06628	155.4
[M+CH3COO]-	233.08193	180.3
[M+Na-2H]-	195.04275	141.8
[M]+	174.06753	134.8
[M]-	174.06863	134.8

Literature stripe

literature stripe

Patent stripe

patents stripe