CID 131751352

Propanedioic acid, [[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]-, (e)-

Structural Information

Molecular Formula
C13H12O8
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC(C(=O)O)C(=O)O)O
InChI
InChI=1S/C13H12O8/c1-20-9-6-7(2-4-8(9)14)3-5-10(15)21-11(12(16)17)13(18)19/h2-6,11,14H,1H3,(H,16,17)(H,18,19)/b5-3+
InChIKey
ZWXOJLRXYPVVQY-HWKANZROSA-N
Compound name
2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

296.05322 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.06050 159.8
[M+Na]+ 319.04244 165.4
[M-H]- 295.04594 159.4
[M+NH4]+ 314.08704 172.4
[M+K]+ 335.01638 164.6
[M+H-H2O]+ 279.05048 153.6
[M+HCOO]- 341.05142 177.0
[M+CH3COO]- 355.06707 194.6
[M+Na-2H]- 317.02789 158.7
[M]+ 296.05267 162.4
[M]- 296.05377 162.4
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