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 145.5
[M+Na]+ 227.10426 153.1
[M-H]- 203.10776 150.3
[M+NH4]+ 222.14886 166.5
[M+K]+ 243.07820 150.7
[M+H-H2O]+ 187.11230 140.3
[M+HCOO]- 249.11324 166.5
[M+CH3COO]- 263.12889 185.4
[M+Na-2H]- 225.08971 149.9
[M]+ 204.11449 146.3
[M]- 204.11559 146.3
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.