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

67
Patents

299.098 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.10528 166.7
[M+Na]+ 322.08722 181.9
[M+NH4]+ 317.13182 176.4
[M+K]+ 338.06116 173.6
[M-H]- 298.09072 174.1
[M+Na-2H]- 320.07267 175.1
[M]+ 299.09745 171.7
[M]- 299.09855 171.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe