CID 10176360

Caffeoquinone

Structural Information

Molecular Formula

C₉H₆O₄

SMILES

C1=CC(=O)C(=O)C=C1/C=C/C(=O)O

InChI

InChI=1S/C9H6O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+

InChIKey

QPYQKHOKNCVKGE-DUXPYHPUSA-N

Compound name

(E)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 178.02661 Da
Monoisotopic Mass: -0.1
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]+	179.03389	131.7
[M+Na]+	201.01583	140.4
[M-H]-	177.01933	134.5
[M+NH4]+	196.06043	151.2
[M+K]+	216.98977	138.0
[M+H-H2O]+	161.02387	126.7
[M+HCOO]-	223.02481	154.1
[M+CH3COO]-	237.04046	176.3
[M+Na-2H]-	199.00128	136.1
[M]+	178.02606	131.4
[M]-	178.02716	131.4

Literature stripe

literature stripe

Patent stripe

patents stripe