CID 22970

6468-74-2

Structural Information

Molecular Formula
C13H10O5
SMILES
CC(=O)C1=CC2=C(C=CC(=C2)C(=O)OC)OC1=O
InChI
InChI=1S/C13H10O5/c1-7(14)10-6-9-5-8(12(15)17-2)3-4-11(9)18-13(10)16/h3-6H,1-2H3
InChIKey
GFZSZJXILLUFFN-UHFFFAOYSA-N
Compound name
methyl 3-acetyl-2-oxochromene-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.05283 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.060106 147.5
[M+Na]+ 269.042048 157.6
[M-H]- 245.045554 153.8
[M+NH4]+ 264.086653 164.9
[M+K]+ 285.015988 157.2
[M+H-H2O]+ 229.050090 141.3
[M+HCOO]- 291.051031 169.4
[M+CH3COO]- 305.066681 193.6
[M+Na-2H]- 267.027496 153.6
[M]+ 246.05228142 153.4
[M]- 246.05337858 153.4
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.