CID 16729362

Caffeoylglycolic acid

Structural Information

Molecular Formula
C11H10O6
SMILES
C1=CC(=C(C=C1/C=C/C(=O)OCC(=O)O)O)O
InChI
InChI=1S/C11H10O6/c12-8-3-1-7(5-9(8)13)2-4-11(16)17-6-10(14)15/h1-5,12-13H,6H2,(H,14,15)/b4-2+
InChIKey
HGZGMSVCFBWKLH-DUXPYHPUSA-N
Compound name
2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

238.04774 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.05502 148.2
[M+Na]+ 261.03696 155.3
[M-H]- 237.04046 148.1
[M+NH4]+ 256.08156 163.7
[M+K]+ 277.01090 152.9
[M+H-H2O]+ 221.04500 142.5
[M+HCOO]- 283.04594 167.4
[M+CH3COO]- 297.06159 182.7
[M+Na-2H]- 259.02241 150.2
[M]+ 238.04719 149.1
[M]- 238.04829 149.1
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.