CID 740732

Brn 5448049

Structural Information

Molecular Formula
C17H11ClO5
SMILES
CC(=O)OC1=CC2=C(C=C1)C(=O)C(=CO2)OC3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H11ClO5/c1-10(19)22-13-6-7-14-15(8-13)21-9-16(17(14)20)23-12-4-2-11(18)3-5-12/h2-9H,1H3
InChIKey
QCOTUFUZJRIASD-UHFFFAOYSA-N
Compound name
[3-(4-chlorophenoxy)-4-oxochromen-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

330.0295 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.03678 169.2
[M+Na]+ 353.01872 180.4
[M-H]- 329.02222 178.5
[M+NH4]+ 348.06332 183.9
[M+K]+ 368.99266 177.3
[M+H-H2O]+ 313.02676 161.8
[M+HCOO]- 375.02770 187.2
[M+CH3COO]- 389.04335 206.4
[M+Na-2H]- 351.00417 175.2
[M]+ 330.02895 177.7
[M]- 330.03005 177.7
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