CID 106532

Cyclotene isovalerate

Structural Information

Molecular Formula
C11H16O3
SMILES
CC1=C(C(=O)CC1)OC(=O)CC(C)C
InChI
InChI=1S/C11H16O3/c1-7(2)6-10(13)14-11-8(3)4-5-9(11)12/h7H,4-6H2,1-3H3
InChIKey
BMRCKURWGZUABP-UHFFFAOYSA-N
Compound name
(2-methyl-5-oxocyclopenten-1-yl) 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

196.10994 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.117216 143.4
[M+Na]+ 219.099158 150.8
[M-H]- 195.102664 147.2
[M+NH4]+ 214.143763 164.9
[M+K]+ 235.073098 150.1
[M+H-H2O]+ 179.107200 138.5
[M+HCOO]- 241.108141 165.7
[M+CH3COO]- 255.123791 185.4
[M+Na-2H]- 217.084606 143.7
[M]+ 196.10939142 145.7
[M]- 196.11048858 145.7
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.