CID 11833

4-methylcoumarin

Structural Information

Molecular Formula

C₁₀H₈O₂

SMILES

CC1=CC(=O)OC2=CC=CC=C12

InChI

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

InChIKey

PSGQCCSGKGJLRL-UHFFFAOYSA-N

Compound name

4-methylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 155
References: 7345
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	126.8
[M+Na]+	183.04165	137.6
[M-H]-	159.04515	133.1
[M+NH4]+	178.08625	148.0
[M+K]+	199.01559	136.3
[M+H-H2O]+	143.04969	121.4
[M+HCOO]-	205.05063	150.9
[M+CH3COO]-	219.06628	177.3
[M+Na-2H]-	181.02710	137.5
[M]+	160.05188	129.6
[M]-	160.05298	129.6

Literature stripe

literature stripe

Patent stripe

patents stripe