CID 5351424

74083-58-2

Structural Information

Molecular Formula
C13H12O5
SMILES
CCOC(=O)CC1=CC(=O)OC2=C1C=CC(=C2)O
InChI
InChI=1S/C13H12O5/c1-2-17-12(15)5-8-6-13(16)18-11-7-9(14)3-4-10(8)11/h3-4,6-7,14H,2,5H2,1H3
InChIKey
ROOCNULMRLQKSC-UHFFFAOYSA-N
Compound name
ethyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

248.06847 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.07575 150.0
[M+Na]+ 271.05769 159.5
[M-H]- 247.06119 154.6
[M+NH4]+ 266.10229 166.7
[M+K]+ 287.03163 158.3
[M+H-H2O]+ 231.06573 143.7
[M+HCOO]- 293.06667 171.1
[M+CH3COO]- 307.08232 191.0
[M+Na-2H]- 269.04314 156.6
[M]+ 248.06792 155.2
[M]- 248.06902 155.2
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