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]+ 157.122316 134.2
[M+Na]+ 179.104258 141.4
[M-H]- 155.107764 138.4
[M+NH4]+ 174.148863 156.1
[M+K]+ 195.078198 141.9
[M+H-H2O]+ 139.112300 129.8
[M+HCOO]- 201.113241 155.3
[M+CH3COO]- 215.128891 178.4
[M+Na-2H]- 177.089706 136.7
[M]+ 156.11449142 134.9
[M]- 156.11558858 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.