CID 55834

2,4-benzofurandione, hexahydro-3a-methyl-6-(1-methylethenyl)-, (3ar-(3a-alpha,6-alpha,7a-alpha))-

Structural Information

Molecular Formula
C12H16O3
SMILES
CC(=C1CC2C(CC(=O)O2)(C(=O)C1)C)C
InChI
InChI=1S/C12H16O3/c1-7(2)8-4-9(13)12(3)6-11(14)15-10(12)5-8/h10H,4-6H2,1-3H3
InChIKey
UJYCACMVCCHIJF-UHFFFAOYSA-N
Compound name
3a-methyl-6-propan-2-ylidene-7,7a-dihydro-3H-1-benzofuran-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.10994 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.117216 143.9
[M+Na]+ 231.099158 151.7
[M-H]- 207.102664 148.9
[M+NH4]+ 226.143763 166.7
[M+K]+ 247.073098 150.4
[M+H-H2O]+ 191.107200 140.3
[M+HCOO]- 253.108141 161.6
[M+CH3COO]- 267.123791 186.1
[M+Na-2H]- 229.084606 146.6
[M]+ 208.10939142 142.3
[M]- 208.11048858 142.3
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.