CID 101660209

2-propenoic acid, 3-(4-hydroxyphenyl)-, 1-carboxy-2-hydroxyethyl ester, (e)-

Structural Information

Molecular Formula
C12H12O6
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC(CO)C(=O)O)O
InChI
InChI=1S/C12H12O6/c13-7-10(12(16)17)18-11(15)6-3-8-1-4-9(14)5-2-8/h1-6,10,13-14H,7H2,(H,16,17)/b6-3+
InChIKey
UYRFKSDZFBCTMU-ZZXKWVIFSA-N
Compound name
3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.06339 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.070666 153.5
[M+Na]+ 275.052608 159.0
[M-H]- 251.056114 152.9
[M+NH4]+ 270.097213 168.0
[M+K]+ 291.026548 156.8
[M+H-H2O]+ 235.060650 147.5
[M+HCOO]- 297.061591 171.4
[M+CH3COO]- 311.077241 185.4
[M+Na-2H]- 273.038056 154.4
[M]+ 252.06284142 153.7
[M]- 252.06393858 153.7
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.