CID 477709

4-methyl-3-phenylcoumarin

Structural Information

Molecular Formula

C₁₆H₁₂O₂

SMILES

CC1=C(C(=O)OC2=CC=CC=C12)C3=CC=CC=C3

InChI

InChI=1S/C16H12O2/c1-11-13-9-5-6-10-14(13)18-16(17)15(11)12-7-3-2-4-8-12/h2-10H,1H3

InChIKey

LQPDCTIPWIJXCR-UHFFFAOYSA-N

Compound name

4-methyl-3-phenylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 42
Patents: 236.08372 Da
Monoisotopic Mass: 3.5
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]+	237.09100	149.8
[M+Na]+	259.07294	168.1
[M+NH4]+	254.11754	160.0
[M+K]+	275.04688	159.1
[M-H]-	235.07644	157.4
[M+Na-2H]-	257.05839	160.5
[M]+	236.08317	155.0
[M]-	236.08427	155.0

Literature stripe

literature stripe

Patent stripe

patents stripe