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]+ 247.06011 147.5
[M+Na]+ 269.04205 157.6
[M-H]- 245.04555 153.8
[M+NH4]+ 264.08665 164.9
[M+K]+ 285.01599 157.2
[M+H-H2O]+ 229.05009 141.3
[M+HCOO]- 291.05103 169.4
[M+CH3COO]- 305.06668 193.6
[M+Na-2H]- 267.02750 153.6
[M]+ 246.05228 153.4
[M]- 246.05338 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.