CID 131752660

Dihydrowyerone acid

Structural Information

Molecular Formula

C₁₄H₁₄O₄

SMILES

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

InChI

InChI=1S/C14H14O4/c1-2-3-4-5-6-12(15)13-9-7-11(18-13)8-10-14(16)17/h7-10H,2-4H2,1H3,(H,16,17)/b10-8-

InChIKey

RZGRQFVNPYQSLD-NTMALXAHSA-N

Compound name

(Z)-3-(5-hept-2-ynoylfuran-2-yl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 246.0892 Da
Monoisotopic Mass: 3.5
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]+	247.09648	158.0
[M+Na]+	269.07842	167.0
[M-H]-	245.08192	159.0
[M+NH4]+	264.12302	173.1
[M+K]+	285.05236	163.2
[M+H-H2O]+	229.08646	146.0
[M+HCOO]-	291.08740	173.2
[M+CH3COO]-	305.10305	195.9
[M+Na-2H]-	267.06387	158.0
[M]+	246.08865	155.2
[M]-	246.08975	155.2

Literature stripe

literature stripe

Patent stripe

patents stripe