CID 69968525

Schembl7042438

Structural Information

Molecular Formula
C13H12O8
SMILES
C1=CC(=CC=C1/C=C\C(=O)OC(C(C(=O)O)O)C(=O)O)O
InChI
InChI=1S/C13H12O8/c14-8-4-1-7(2-5-8)3-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20)/b6-3-
InChIKey
INYJZRKTYXTZHP-UTCJRWHESA-N
Compound name
2-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

34
Patents

296.05322 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.06050 161.1
[M+Na]+ 319.04244 165.0
[M-H]- 295.04594 158.9
[M+NH4]+ 314.08704 172.6
[M+K]+ 335.01638 164.0
[M+H-H2O]+ 279.05048 154.9
[M+HCOO]- 341.05142 175.7
[M+CH3COO]- 355.06707 192.2
[M+Na-2H]- 317.02789 158.9
[M]+ 296.05267 160.8
[M]- 296.05377 160.8
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