CID 39172

5-methylcoumarin

Structural Information

Molecular Formula

C₁₀H₈O₂

SMILES

CC1=C2C=CC(=O)OC2=CC=C1

InChI

InChI=1S/C10H8O2/c1-7-3-2-4-9-8(7)5-6-10(11)12-9/h2-6H,1H3

InChIKey

FXMGSXNQELBPMX-UHFFFAOYSA-N

Compound name

5-methylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 128
Patents: 160.05243 Da
Monoisotopic Mass: 2.3
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]+	161.05971	127.8
[M+Na]+	183.04165	144.0
[M+NH4]+	178.08625	137.8
[M+K]+	199.01559	136.7
[M-H]-	159.04515	132.7
[M+Na-2H]-	181.02710	136.2
[M]+	160.05188	131.7
[M]-	160.05298	131.7

Literature stripe

literature stripe

Patent stripe

patents stripe