CID 55834

Benzofuran-2,4(3h,5h)-dione, tetrahydro-3a-methyl-6-(1-methylethenyl)-, (3ar,6r,7ar)-

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]+ 209.11722 143.9
[M+Na]+ 231.09916 151.7
[M-H]- 207.10266 148.9
[M+NH4]+ 226.14376 166.7
[M+K]+ 247.07310 150.4
[M+H-H2O]+ 191.10720 140.3
[M+HCOO]- 253.10814 161.6
[M+CH3COO]- 267.12379 186.1
[M+Na-2H]- 229.08461 146.6
[M]+ 208.10939 142.3
[M]- 208.11049 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.