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
2
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]+ 211.13288 148.1
[M+Na]+ 233.11482 155.3
[M-H]- 209.11832 152.1
[M+NH4]+ 228.15942 167.7
[M+K]+ 249.08876 154.6
[M+H-H2O]+ 193.12286 142.9
[M+HCOO]- 255.12380 170.0
[M+CH3COO]- 269.13945 188.3
[M+Na-2H]- 231.10027 150.0
[M]+ 210.12505 152.0
[M]- 210.12615 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.