CID 3069394

Alpha-hydroxy-gamma-oxo-1,3-benzodioxole-5-butanoic acid

Structural Information

Molecular Formula
C11H10O6
SMILES
C1OC2=C(O1)C=C(C=C2)C(=O)CC(C(=O)O)O
InChI
InChI=1S/C11H10O6/c12-7(4-8(13)11(14)15)6-1-2-9-10(3-6)17-5-16-9/h1-3,8,13H,4-5H2,(H,14,15)
InChIKey
FHPGAVJHVGTMET-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-yl)-2-hydroxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

238.04774 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.05502 148.5
[M+Na]+ 261.03696 154.7
[M-H]- 237.04046 151.5
[M+NH4]+ 256.08156 164.3
[M+K]+ 277.01090 155.6
[M+H-H2O]+ 221.04500 143.5
[M+HCOO]- 283.04594 165.2
[M+CH3COO]- 297.06159 185.3
[M+Na-2H]- 259.02241 152.2
[M]+ 238.04719 150.5
[M]- 238.04829 150.5
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