CID 112813

Derivative

Structural Information

Molecular Formula
C21H19N3O2S
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NN=C(S3)C4=CC=CC=C4
InChI
InChI=1S/C21H19N3O2S/c1-3-24(4-2)16-11-10-15-12-17(21(25)26-18(15)13-16)20-23-22-19(27-20)14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3
InChIKey
JBYNUUNOLLCWRY-UHFFFAOYSA-N
Compound name
7-(diethylamino)-3-(5-phenyl-1,3,4-thiadiazol-2-yl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

10
Patents

377.1198 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.127076 189.6
[M+Na]+ 400.109018 200.6
[M-H]- 376.112524 200.9
[M+NH4]+ 395.153623 201.5
[M+K]+ 416.082958 195.6
[M+H-H2O]+ 360.117060 179.9
[M+HCOO]- 422.118001 208.6
[M+CH3COO]- 436.133651 201.2
[M+Na-2H]- 398.094466 192.3
[M]+ 377.11925142 197.5
[M]- 377.12034858 197.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe