CID 2810830

305834-79-1

Structural Information

Molecular Formula
C17H17ClN2O5
SMILES
CCOC(=O)C1=C(OC2=C(C1C(C#N)C(=O)OCC)C=C(C=C2)Cl)N
InChI
InChI=1S/C17H17ClN2O5/c1-3-23-16(21)11(8-19)13-10-7-9(18)5-6-12(10)25-15(20)14(13)17(22)24-4-2/h5-7,11,13H,3-4,20H2,1-2H3
InChIKey
DXVKFBGVVRSOLI-UHFFFAOYSA-N
Compound name
ethyl 2-amino-6-chloro-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

71
References

40
Patents

364.0826 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.08988 180.0
[M+Na]+ 387.07182 190.2
[M+NH4]+ 382.11642 182.1
[M+K]+ 403.04576 182.7
[M-H]- 363.07532 174.4
[M+Na-2H]- 385.05727 179.2
[M]+ 364.08205 179.1
[M]- 364.08315 179.1
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