CID 390800

Nsc688796

Structural Information

Molecular Formula
C14H12O6
SMILES
CC1=CC(=O)OC2=C1C(=CC(=C2)OC(=O)C)OC(=O)C
InChI
InChI=1S/C14H12O6/c1-7-4-13(17)20-12-6-10(18-8(2)15)5-11(14(7)12)19-9(3)16/h4-6H,1-3H3
InChIKey
XZMIXWYSAYXQPU-UHFFFAOYSA-N
Compound name
(5-acetyloxy-4-methyl-2-oxochromen-7-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

276.0634 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.07068 154.6
[M+Na]+ 299.05262 165.0
[M-H]- 275.05612 161.0
[M+NH4]+ 294.09722 171.1
[M+K]+ 315.02656 165.1
[M+H-H2O]+ 259.06066 148.2
[M+HCOO]- 321.06160 176.3
[M+CH3COO]- 335.07725 199.5
[M+Na-2H]- 297.03807 159.6
[M]+ 276.06285 162.6
[M]- 276.06395 162.6
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