CID 643733

Wyerone

Structural Information

Molecular Formula
C15H14O4
SMILES
CC/C=C\C#CC(=O)C1=CC=C(O1)/C=C/C(=O)OC
InChI
InChI=1S/C15H14O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h4-5,8-11H,3H2,1-2H3/b5-4-,11-9+
InChIKey
NQZCQIDFBYCBAU-JHGYFVHDSA-N
Compound name
methyl (E)-3-[5-[(Z)-hept-4-en-2-ynoyl]furan-2-yl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

19
Patents

258.0892 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.096476 160.8
[M+Na]+ 281.078418 170.3
[M-H]- 257.081924 163.0
[M+NH4]+ 276.123023 176.2
[M+K]+ 297.052358 166.5
[M+H-H2O]+ 241.086460 148.6
[M+HCOO]- 303.087401 177.3
[M+CH3COO]- 317.103051 198.9
[M+Na-2H]- 279.063866 160.8
[M]+ 258.08865142 159.3
[M]- 258.08974858 159.3
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

patents stripe