CID 3085865

2-isobutyl-gamma-valerolactone

Structural Information

Molecular Formula
C9H16O2
SMILES
C[C@@H]1C[C@H](C(=O)O1)CC(C)C
InChI
InChI=1S/C9H16O2/c1-6(2)4-8-5-7(3)11-9(8)10/h6-8H,4-5H2,1-3H3/t7-,8-/m1/s1
InChIKey
LOSCWWBVSMNURE-HTQZYQBOSA-N
Compound name
(3R,5R)-5-methyl-3-(2-methylpropyl)oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

156.11504 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 134.2
[M+Na]+ 179.10426 141.4
[M-H]- 155.10776 138.4
[M+NH4]+ 174.14886 156.1
[M+K]+ 195.07820 141.9
[M+H-H2O]+ 139.11230 129.8
[M+HCOO]- 201.11324 155.3
[M+CH3COO]- 215.12889 178.4
[M+Na-2H]- 177.08971 136.7
[M]+ 156.11449 134.9
[M]- 156.11559 134.9
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.