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

26
Patents

308.06848 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.07576 166.5
[M+Na]+ 331.05770 175.4
[M-H]- 307.06120 175.4
[M+NH4]+ 326.10230 180.6
[M+K]+ 347.03164 173.6
[M+H-H2O]+ 291.06574 158.2
[M+HCOO]- 353.06668 187.8
[M+CH3COO]- 367.08233 204.8
[M+Na-2H]- 329.04315 171.9
[M]+ 308.06793 171.1
[M]- 308.06903 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