CID 6124299

Caffeoylmalic acid

Structural Information

Molecular Formula
C13H12O8
SMILES
C1=CC(=C(C=C1/C=C/C(=O)OC(CC(=O)O)C(=O)O)O)O
InChI
InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/b4-2+
InChIKey
PMKQSEYPLQIEAY-DUXPYHPUSA-N
Compound name
2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

13
References

7
Patents

296.05322 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.06050 160.6
[M+Na]+ 319.04244 165.7
[M-H]- 295.04594 158.8
[M+NH4]+ 314.08704 172.5
[M+K]+ 335.01638 164.1
[M+H-H2O]+ 279.05048 154.5
[M+HCOO]- 341.05142 176.2
[M+CH3COO]- 355.06707 192.5
[M+Na-2H]- 317.02789 159.0
[M]+ 296.05267 161.3
[M]- 296.05377 161.3
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

patents stripe