CID 45359757

D-malic acid p-coumarate

Structural Information

Molecular Formula
C13H12O7
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC(CC(=O)O)C(=O)O)O
InChI
InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+
InChIKey
QVPHNABUSKBIMG-ZZXKWVIFSA-N
Compound name
2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

280.0583 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.06558 158.7
[M+Na]+ 303.04752 163.6
[M-H]- 279.05102 157.9
[M+NH4]+ 298.09212 171.8
[M+K]+ 319.02146 161.9
[M+H-H2O]+ 263.05556 152.5
[M+HCOO]- 325.05650 175.7
[M+CH3COO]- 339.07215 190.9
[M+Na-2H]- 301.03297 158.0
[M]+ 280.05775 159.4
[M]- 280.05885 159.4
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

patents stripe