CID 10245979

Ethyl 6-chloro-2-oxo-4-phenyl-2h-chromen-3-carboxylate

Structural Information

Molecular Formula
C18H13ClO4
SMILES
CCOC(=O)C1=C(C2=C(C=CC(=C2)Cl)OC1=O)C3=CC=CC=C3
InChI
InChI=1S/C18H13ClO4/c1-2-22-17(20)16-15(11-6-4-3-5-7-11)13-10-12(19)8-9-14(13)23-18(16)21/h3-10H,2H2,1H3
InChIKey
IEILXEYYPYUMKW-UHFFFAOYSA-N
Compound name
ethyl 6-chloro-2-oxo-4-phenylchromene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

34
Patents

328.05023 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.05751 171.4
[M+Na]+ 351.03945 182.3
[M-H]- 327.04295 180.4
[M+NH4]+ 346.08405 186.2
[M+K]+ 367.01339 178.2
[M+H-H2O]+ 311.04749 164.0
[M+HCOO]- 373.04843 188.8
[M+CH3COO]- 387.06408 207.2
[M+Na-2H]- 349.02490 176.7
[M]+ 328.04968 178.8
[M]- 328.05078 178.8
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

patents stripe