CID 7050

7-diethylamino-4-methylcoumarin

Structural Information

Molecular Formula

C₁₄H₁₇NO₂

SMILES

CCN(CC)C1=CC2=C(C=C1)C(=CC(=O)O2)C

InChI

InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3

InChIKey

AFYCEAFSNDLKSX-UHFFFAOYSA-N

Compound name

7-(diethylamino)-4-methylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 39
References: 16478
Patents: 231.12593 Da
Monoisotopic Mass: 3.1
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]+	232.13321	150.9
[M+Na]+	254.11515	160.1
[M-H]-	230.11865	158.1
[M+NH4]+	249.15975	169.7
[M+K]+	270.08909	159.0
[M+H-H2O]+	214.12319	144.1
[M+HCOO]-	276.12413	175.0
[M+CH3COO]-	290.13978	198.9
[M+Na-2H]-	252.10060	158.0
[M]+	231.12538	155.9
[M]-	231.12648	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe