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]+ 205.122316 145.5
[M+Na]+ 227.104258 153.1
[M-H]- 203.107764 150.3
[M+NH4]+ 222.148863 166.5
[M+K]+ 243.078198 150.7
[M+H-H2O]+ 187.112300 140.3
[M+HCOO]- 249.113241 166.5
[M+CH3COO]- 263.128891 185.4
[M+Na-2H]- 225.089706 149.9
[M]+ 204.11449142 146.3
[M]- 204.11558858 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.