CID 6452067

Sodium methylesculetin acetate

Structural Information

Molecular Formula
C12H10O6
SMILES
CC1=CC(=O)OC2=CC(=C(C=C12)O)OCC(=O)O
InChI
InChI=1S/C12H10O6/c1-6-2-12(16)18-9-4-10(17-5-11(14)15)8(13)3-7(6)9/h2-4,13H,5H2,1H3,(H,14,15)
InChIKey
PLEFEZPTTKWFDT-UHFFFAOYSA-N
Compound name
2-(6-hydroxy-4-methyl-2-oxochromen-7-yl)oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

6
Patents

250.04774 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.05502 147.9
[M+Na]+ 273.03696 158.1
[M-H]- 249.04046 151.7
[M+NH4]+ 268.08156 164.0
[M+K]+ 289.01090 157.0
[M+H-H2O]+ 233.04500 142.0
[M+HCOO]- 295.04594 168.0
[M+CH3COO]- 309.06159 189.9
[M+Na-2H]- 271.02241 154.1
[M]+ 250.04719 153.0
[M]- 250.04829 153.0
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

patents stripe