CID 122486

29811-04-9

Structural Information

Molecular Formula
C14H18O3
SMILES
CC(=CCCC1=CCC2C(C1)C(=O)OC2=O)C
InChI
InChI=1S/C14H18O3/c1-9(2)4-3-5-10-6-7-11-12(8-10)14(16)17-13(11)15/h4,6,11-12H,3,5,7-8H2,1-2H3
InChIKey
USHLVOCVVSTOQO-UHFFFAOYSA-N
Compound name
5-(4-methylpent-3-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

13
Patents

234.1256 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.13288 153.3
[M+Na]+ 257.11482 160.3
[M-H]- 233.11832 158.0
[M+NH4]+ 252.15942 173.0
[M+K]+ 273.08876 158.2
[M+H-H2O]+ 217.12286 148.4
[M+HCOO]- 279.12380 171.8
[M+CH3COO]- 293.13945 192.2
[M+Na-2H]- 255.10027 154.5
[M]+ 234.12505 153.5
[M]- 234.12615 153.5
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.