CID 83479899

3-(2-methylpropyl)oxan-4-one

Structural Information

Molecular Formula
C9H16O2
SMILES
CC(C)CC1COCCC1=O
InChI
InChI=1S/C9H16O2/c1-7(2)5-8-6-11-4-3-9(8)10/h7-8H,3-6H2,1-2H3
InChIKey
HKJSPEXJVDNONX-UHFFFAOYSA-N
Compound name
3-(2-methylpropyl)oxan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

156.11504 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.122316 134.2
[M+Na]+ 179.104258 139.5
[M-H]- 155.107764 137.8
[M+NH4]+ 174.148863 153.9
[M+K]+ 195.078198 140.2
[M+H-H2O]+ 139.112300 128.9
[M+HCOO]- 201.113241 153.2
[M+CH3COO]- 215.128891 177.5
[M+Na-2H]- 177.089706 138.6
[M]+ 156.11449142 132.4
[M]- 156.11558858 132.4
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.