CID 29718

3-butyl-5-methyloxolan-2-one

Structural Information

Molecular Formula
C9H16O2
SMILES
CCCCC1CC(OC1=O)C
InChI
InChI=1S/C9H16O2/c1-3-4-5-8-6-7(2)11-9(8)10/h7-8H,3-6H2,1-2H3
InChIKey
SLHHEERUKABFQC-UHFFFAOYSA-N
Compound name
3-butyl-5-methyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

156.11504 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.122316 133.8
[M+Na]+ 179.104258 141.3
[M-H]- 155.107764 137.9
[M+NH4]+ 174.148863 155.8
[M+K]+ 195.078198 141.3
[M+H-H2O]+ 139.112300 129.3
[M+HCOO]- 201.113241 155.9
[M+CH3COO]- 215.128891 177.5
[M+Na-2H]- 177.089706 137.6
[M]+ 156.11449142 135.1
[M]- 156.11558858 135.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe