CID 102304306

3-(2-oxopropyl)-6,8-dihydroxyisocoumarin

Structural Information

Molecular Formula
C12H10O5
SMILES
CC(=O)CC1=CC2=CC(=CC(=C2C(=O)O1)O)O
InChI
InChI=1S/C12H10O5/c1-6(13)2-9-4-7-3-8(14)5-10(15)11(7)12(16)17-9/h3-5,14-15H,2H2,1H3
InChIKey
ASXQQFFJWJUYLO-UHFFFAOYSA-N
Compound name
6,8-dihydroxy-3-(2-oxopropyl)isochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.05283 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.060106 145.3
[M+Na]+ 257.042048 155.7
[M-H]- 233.045554 149.1
[M+NH4]+ 252.086653 162.1
[M+K]+ 273.015988 153.9
[M+H-H2O]+ 217.050090 139.7
[M+HCOO]- 279.051031 165.2
[M+CH3COO]- 293.066681 187.6
[M+Na-2H]- 255.027496 151.3
[M]+ 234.05228142 148.9
[M]- 234.05337858 148.9
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

No patent data available for this compound.