CID 119961

2,5-furandione, dihydro-3-(isooctenyl)-

Structural Information

Molecular Formula
C12H18O3
SMILES
CC(C)CCCCCC1=CC(=O)OC1=O
InChI
InChI=1S/C12H18O3/c1-9(2)6-4-3-5-7-10-8-11(13)15-12(10)14/h8-9H,3-7H2,1-2H3
InChIKey
CLZKIKBLGCCACX-UHFFFAOYSA-N
Compound name
3-(6-methylheptyl)furan-2,5-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

210.1256 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.132876 148.1
[M+Na]+ 233.114818 155.3
[M-H]- 209.118324 152.1
[M+NH4]+ 228.159423 167.7
[M+K]+ 249.088758 154.6
[M+H-H2O]+ 193.122860 142.9
[M+HCOO]- 255.123801 170.0
[M+CH3COO]- 269.139451 188.3
[M+Na-2H]- 231.100266 150.0
[M]+ 210.12505142 152.0
[M]- 210.12614858 152.0
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.