CID 11550320

7-carboxymellein

Structural Information

Molecular Formula
C11H10O5
SMILES
CC1CC2=C(C(=C(C=C2)C(=O)O)O)C(=O)O1
InChI
InChI=1S/C11H10O5/c1-5-4-6-2-3-7(10(13)14)9(12)8(6)11(15)16-5/h2-3,5,12H,4H2,1H3,(H,13,14)
InChIKey
POPKYYDFBOZZGX-UHFFFAOYSA-N
Compound name
8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

222.05283 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.060106 142.7
[M+Na]+ 245.042048 151.5
[M-H]- 221.045554 145.9
[M+NH4]+ 240.086653 159.8
[M+K]+ 261.015988 150.2
[M+H-H2O]+ 205.050090 137.5
[M+HCOO]- 267.051031 160.0
[M+CH3COO]- 281.066681 185.3
[M+Na-2H]- 243.027496 147.5
[M]+ 222.05228142 143.1
[M]- 222.05337858 143.1
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