CID 5352899

Ligusticum lactone

Structural Information

Molecular Formula
C12H12O2
SMILES
CCC/C=C/1\C2=CC=CC=C2C(=O)O1
InChI
InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8+
InChIKey
WMBOCUXXNSOQHM-DHZHZOJOSA-N
Compound name
(3E)-3-butylidene-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

148
References

1996
Patents

188.08372 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.09100 139.8
[M+Na]+ 211.07294 152.6
[M+NH4]+ 206.11754 148.8
[M+K]+ 227.04688 147.3
[M-H]- 187.07644 143.2
[M+Na-2H]- 209.05839 144.5
[M]+ 188.08317 142.5
[M]- 188.08427 142.5
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