CID 91719442

Validene 4,5-dihydrophthalide

Structural Information

Molecular Formula
C13H16O2
SMILES
CCCC/C=C\1/C2=C(C=CCC2)C(=O)O1
InChI
InChI=1S/C13H16O2/c1-2-3-4-9-12-10-7-5-6-8-11(10)13(14)15-12/h6,8-9H,2-5,7H2,1H3/b12-9-
InChIKey
HMAYXYFQOZZPEZ-XFXZXTDPSA-N
Compound name
(3Z)-3-pentylidene-4,5-dihydro-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.11504 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 146.0
[M+Na]+ 227.10426 157.7
[M+NH4]+ 222.14886 154.8
[M+K]+ 243.07820 152.3
[M-H]- 203.10776 149.1
[M+Na-2H]- 225.08971 149.5
[M]+ 204.11449 148.4
[M]- 204.11559 148.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.