CID 57494118

7-(diethylamino)-3-(2-thienyl)coumarin

Structural Information

Molecular Formula

C₁₇H₁₇NO₂S

SMILES

CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=CC=CS3

InChI

InChI=1S/C17H17NO2S/c1-3-18(4-2)13-8-7-12-10-14(16-6-5-9-21-16)17(19)20-15(12)11-13/h5-11H,3-4H2,1-2H3

InChIKey

ALJRTBKJTPXLCD-UHFFFAOYSA-N

Compound name

7-(diethylamino)-3-thiophen-2-ylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 299.098 Da
Monoisotopic Mass: 4.1
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]+	300.105276	168.1
[M+Na]+	322.087218	178.7
[M-H]-	298.090724	179.0
[M+NH4]+	317.131823	186.4
[M+K]+	338.061158	175.5
[M+H-H2O]+	282.095260	161.3
[M+HCOO]-	344.096201	189.8
[M+CH3COO]-	358.111851	181.9
[M+Na-2H]-	320.072666	171.6
[M]+	299.09745142	176.1
[M]-	299.09854858	176.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe