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]+ 399.099376 191.8
[M+Na]+ 421.081318 200.4
[M-H]- 397.084824 201.1
[M+NH4]+ 416.125923 206.1
[M+K]+ 437.055258 196.4
[M+H-H2O]+ 381.089360 184.7
[M+HCOO]- 443.090301 205.9
[M+CH3COO]- 457.105951 220.0
[M+Na-2H]- 419.066766 193.0
[M]+ 398.09155142 199.4
[M]- 398.09264858 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.