CID 5281156

Wyerone acid

Structural Information

Molecular Formula

C₁₄H₁₂O₄

SMILES

CC/C=C\C#CC(=O)C1=CC=C(O1)/C=C/C(=O)O

InChI

InChI=1S/C14H12O4/c1-2-3-4-5-6-12(15)13-9-7-11(18-13)8-10-14(16)17/h3-4,7-10H,2H2,1H3,(H,16,17)/b4-3-,10-8+

InChIKey

ZLZFXXJOALTVDA-JWAQTBJPSA-N

Compound name

(E)-3-[5-[(Z)-hept-4-en-2-ynoyl]furan-2-yl]prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 244.07356 Da
Monoisotopic Mass: 3.1
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]+	245.080836	158.3
[M+Na]+	267.062778	167.6
[M-H]-	243.066284	159.4
[M+NH4]+	262.107383	173.4
[M+K]+	283.036718	163.3
[M+H-H2O]+	227.070820	146.3
[M+HCOO]-	289.071761	173.7
[M+CH3COO]-	303.087411	194.6
[M+Na-2H]-	265.048226	158.2
[M]+	244.07301142	154.8
[M]-	244.07410858	154.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe