CID 55835

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

Structural Information

Molecular Formula
C12H18O3
SMILES
CC(C)C1CC2C(CC(=O)O2)(C(=O)C1)C
InChI
InChI=1S/C12H18O3/c1-7(2)8-4-9(13)12(3)6-11(14)15-10(12)5-8/h7-8,10H,4-6H2,1-3H3
InChIKey
XSWFLOYZQXCBKI-UHFFFAOYSA-N
Compound name
3a-methyl-6-propan-2-yl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.1256 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.132876 145.2
[M+Na]+ 233.114818 152.6
[M-H]- 209.118324 150.1
[M+NH4]+ 228.159423 167.9
[M+K]+ 249.088758 152.0
[M+H-H2O]+ 193.122860 141.5
[M+HCOO]- 255.123801 162.6
[M+CH3COO]- 269.139451 187.6
[M+Na-2H]- 231.100266 147.8
[M]+ 210.12505142 144.3
[M]- 210.12614858 144.3
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.