CID 2813276

Oprea1_762273

Structural Information

Molecular Formula
C21H16N2O6
SMILES
CCOC(=O)C1=CC(=O)C2=C(O1)C=C(C=C2)OCC(=O)NC3=CC=CC(=C3)C#N
InChI
InChI=1S/C21H16N2O6/c1-2-27-21(26)19-10-17(24)16-7-6-15(9-18(16)29-19)28-12-20(25)23-14-5-3-4-13(8-14)11-22/h3-10H,2,12H2,1H3,(H,23,25)
InChIKey
HQAZNNQQISZJEU-UHFFFAOYSA-N
Compound name
ethyl 7-[2-(3-cyanoanilino)-2-oxoethoxy]-4-oxochromene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

392.10083 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.10811 195.6
[M+Na]+ 415.09005 205.1
[M-H]- 391.09355 201.8
[M+NH4]+ 410.13465 204.4
[M+K]+ 431.06399 200.9
[M+H-H2O]+ 375.09809 179.7
[M+HCOO]- 437.09903 213.0
[M+CH3COO]- 451.11468 230.8
[M+Na-2H]- 413.07550 197.9
[M]+ 392.10028 195.8
[M]- 392.10138 195.8
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

No patent data available for this compound.