CID 14532761

7-(diethylamino)-4-(hydroxymethyl)coumarin

Structural Information

Molecular Formula

C₁₄H₁₇NO₃

SMILES

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

InChI

InChI=1S/C14H17NO3/c1-3-15(4-2)11-5-6-12-10(9-16)7-14(17)18-13(12)8-11/h5-8,16H,3-4,9H2,1-2H3

InChIKey

NMZSXNOCNJMJQT-UHFFFAOYSA-N

Compound name

7-(diethylamino)-4-(hydroxymethyl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 111
Patents: 247.12085 Da
Monoisotopic Mass: 1.9
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]+	248.12813	154.6
[M+Na]+	270.11007	163.1
[M-H]-	246.11357	160.3
[M+NH4]+	265.15467	171.9
[M+K]+	286.08401	161.8
[M+H-H2O]+	230.11811	147.7
[M+HCOO]-	292.11905	177.3
[M+CH3COO]-	306.13470	198.6
[M+Na-2H]-	268.09552	161.2
[M]+	247.12030	159.1
[M]-	247.12140	159.1

Literature stripe

literature stripe

Patent stripe

patents stripe