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

76
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 168.1
[M+Na]+ 322.08722 178.7
[M-H]- 298.09072 179.0
[M+NH4]+ 317.13182 186.4
[M+K]+ 338.06116 175.5
[M+H-H2O]+ 282.09526 161.3
[M+HCOO]- 344.09620 189.8
[M+CH3COO]- 358.11185 181.9
[M+Na-2H]- 320.07267 171.6
[M]+ 299.09745 176.1
[M]- 299.09855 176.1
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