CID 854506

3-benzoyl-2-oxo-2h-chromen-7-yl acetate

Structural Information

Molecular Formula
C18H12O5
SMILES
CC(=O)OC1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C18H12O5/c1-11(19)22-14-8-7-13-9-15(18(21)23-16(13)10-14)17(20)12-5-3-2-4-6-12/h2-10H,1H3
InChIKey
RRFHOFMFWAZHPN-UHFFFAOYSA-N
Compound name
(3-benzoyl-2-oxochromen-7-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

308.06848 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.075756 166.5
[M+Na]+ 331.057698 175.4
[M-H]- 307.061204 175.4
[M+NH4]+ 326.102303 180.6
[M+K]+ 347.031638 173.6
[M+H-H2O]+ 291.065740 158.2
[M+HCOO]- 353.066681 187.8
[M+CH3COO]- 367.082331 204.8
[M+Na-2H]- 329.043146 171.9
[M]+ 308.06793142 171.1
[M]- 308.06902858 171.1
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

patents stripe