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

0
Patents

246.0892 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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.