CID 384023

Nsc673133

Structural Information

Molecular Formula
C21H16O8
SMILES
CC(=O)OC1=CC2=C(C=C1)C=C(C(=O)O2)C3=CC(=C(C=C3)OC(=O)C)OC(=O)C
InChI
InChI=1S/C21H16O8/c1-11(22)26-16-6-4-15-8-17(21(25)29-19(15)10-16)14-5-7-18(27-12(2)23)20(9-14)28-13(3)24/h4-10H,1-3H3
InChIKey
ULRQFLGALCNVPB-UHFFFAOYSA-N
Compound name
[3-(3,4-diacetyloxyphenyl)-2-oxochromen-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.0845 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.09178 186.3
[M+Na]+ 419.07372 194.9
[M-H]- 395.07722 195.5
[M+NH4]+ 414.11832 196.8
[M+K]+ 435.04766 195.1
[M+H-H2O]+ 379.08176 177.3
[M+HCOO]- 441.08270 206.1
[M+CH3COO]- 455.09835 222.1
[M+Na-2H]- 417.05917 188.2
[M]+ 396.08395 195.6
[M]- 396.08505 195.6
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.