CID 5319022

Ligustilide

Structural Information

Molecular Formula
C12H14O2
SMILES
CCC/C=C\1/C2=C(C=CCC2)C(=O)O1
InChI
InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8-
InChIKey
IQVQXVFMNOFTMU-FLIBITNWSA-N
Compound name
(3Z)-3-butylidene-4,5-dihydro-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

259
References

2157
Patents

190.09938 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.10666 140.7
[M+Na]+ 213.08860 148.8
[M-H]- 189.09210 145.7
[M+NH4]+ 208.13320 162.3
[M+K]+ 229.06254 146.6
[M+H-H2O]+ 173.09664 135.8
[M+HCOO]- 235.09758 162.0
[M+CH3COO]- 249.11323 182.4
[M+Na-2H]- 211.07405 145.7
[M]+ 190.09883 141.1
[M]- 190.09993 141.1
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