CID 131752962

2-o-caffeoyltartronic acid

Structural Information

Molecular Formula
C12H10O8
SMILES
C1=CC(=C(C=C1/C=C/C(=O)OC(C(=O)O)C(=O)O)O)O
InChI
InChI=1S/C12H10O8/c13-7-3-1-6(5-8(7)14)2-4-9(15)20-10(11(16)17)12(18)19/h1-5,10,13-14H,(H,16,17)(H,18,19)/b4-2+
InChIKey
URLZWXXTZHVFBD-DUXPYHPUSA-N
Compound name
2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.03757 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.044846 156.1
[M+Na]+ 305.026788 161.6
[M-H]- 281.030294 154.4
[M+NH4]+ 300.071393 168.5
[M+K]+ 321.000728 160.2
[M+H-H2O]+ 265.034830 150.1
[M+HCOO]- 327.035771 172.0
[M+CH3COO]- 341.051421 189.6
[M+Na-2H]- 303.012236 154.9
[M]+ 282.03702142 156.4
[M]- 282.03811858 156.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.