CID 1028

Prephenate

Structural Information

Molecular Formula
C10H10O6
SMILES
C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O
InChI
InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)
InChIKey
FPWMCUPFBRFMLH-UHFFFAOYSA-N
Compound name
1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

76
References

2260
Patents

226.04774 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.05502 145.2
[M+Na]+ 249.03696 151.3
[M-H]- 225.04046 144.8
[M+NH4]+ 244.08156 162.6
[M+K]+ 265.01090 150.2
[M+H-H2O]+ 209.04500 140.9
[M+HCOO]- 271.04594 162.2
[M+CH3COO]- 285.06159 180.7
[M+Na-2H]- 247.02241 147.6
[M]+ 226.04719 143.9
[M]- 226.04829 143.9
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

No patent data available for this compound.