CID 1653771

Butyl [(6-chloro-2-oxo-4-phenyl-2h-chromen-7-yl)oxy]acetate

Structural Information

Molecular Formula
C21H19ClO5
SMILES
CCCCOC(=O)COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=CC=C3)Cl
InChI
InChI=1S/C21H19ClO5/c1-2-3-9-25-21(24)13-26-19-12-18-16(10-17(19)22)15(11-20(23)27-18)14-7-5-4-6-8-14/h4-8,10-12H,2-3,9,13H2,1H3
InChIKey
XGCMQQZGPOAAHM-UHFFFAOYSA-N
Compound name
butyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.0921 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.09938 188.4
[M+Na]+ 409.08132 197.7
[M-H]- 385.08482 196.8
[M+NH4]+ 404.12592 200.7
[M+K]+ 425.05526 193.7
[M+H-H2O]+ 369.08936 180.1
[M+HCOO]- 431.09030 204.9
[M+CH3COO]- 445.10595 218.1
[M+Na-2H]- 407.06677 192.1
[M]+ 386.09155 198.2
[M]- 386.09265 198.2
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.