CID 833067

3-(4-fluorophenoxy)-2-methyl-4-oxo-4h-chromen-7-yl acetate

Structural Information

Molecular Formula
C18H13FO5
SMILES
CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C)OC3=CC=C(C=C3)F
InChI
InChI=1S/C18H13FO5/c1-10-18(24-13-5-3-12(19)4-6-13)17(21)15-8-7-14(23-11(2)20)9-16(15)22-10/h3-9H,1-2H3
InChIKey
BBBINPAJRFMTGT-UHFFFAOYSA-N
Compound name
[3-(4-fluorophenoxy)-2-methyl-4-oxochromen-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.0747 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.08198 171.3
[M+Na]+ 351.06392 182.1
[M-H]- 327.06742 179.5
[M+NH4]+ 346.10852 185.2
[M+K]+ 367.03786 179.9
[M+H-H2O]+ 311.07196 162.0
[M+HCOO]- 373.07290 192.3
[M+CH3COO]- 387.08855 209.7
[M+Na-2H]- 349.04937 175.8
[M]+ 328.07415 177.0
[M]- 328.07525 177.0
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.