CID 2894652

Ethyl [(8-chloro-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy](phenyl)acetate

Structural Information

Molecular Formula
C22H19ClO5
SMILES
CCOC(=O)C(C1=CC=CC=C1)OC2=C(C=C3C4=C(CCC4)C(=O)OC3=C2)Cl
InChI
InChI=1S/C22H19ClO5/c1-2-26-22(25)20(13-7-4-3-5-8-13)27-19-12-18-16(11-17(19)23)14-9-6-10-15(14)21(24)28-18/h3-5,7-8,11-12,20H,2,6,9-10H2,1H3
InChIKey
SZKWPEKYSXQTGO-UHFFFAOYSA-N
Compound name
ethyl 2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.0921 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.09938 191.8
[M+Na]+ 421.08132 200.4
[M-H]- 397.08482 201.1
[M+NH4]+ 416.12592 206.1
[M+K]+ 437.05526 196.4
[M+H-H2O]+ 381.08936 184.7
[M+HCOO]- 443.09030 205.9
[M+CH3COO]- 457.10595 220.0
[M+Na-2H]- 419.06677 193.0
[M]+ 398.09155 199.4
[M]- 398.09265 199.4
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

No patent data available for this compound.