CID 131750865

Chlorogenoquinone

Structural Information

Molecular Formula

C₁₆H₁₆O₉

SMILES

C1C(C(C(CC1(C(=O)O)O)OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)O)O

InChI

InChI=1S/C16H16O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,19,21,24H,6-7H2,(H,22,23)/b4-2-

InChIKey

ITENTBHADJNDDH-RQOWECAXSA-N

Compound name

3-[(Z)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 17
Patents: 352.07944 Da
Monoisotopic Mass: -1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	353.086716	172.3
[M+Na]+	375.068658	177.5
[M-H]-	351.072164	173.4
[M+NH4]+	370.113263	184.0
[M+K]+	391.042598	175.5
[M+H-H2O]+	335.076700	166.9
[M+HCOO]-	397.077641	184.7
[M+CH3COO]-	411.093291	203.1
[M+Na-2H]-	373.054106	170.7
[M]+	352.07889142	170.0
[M]-	352.07998858	170.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe