CID 117987872

2-tert-butyloxan-3-one

Structural Information

Molecular Formula
C9H16O2
SMILES
CC(C)(C)C1C(=O)CCCO1
InChI
InChI=1S/C9H16O2/c1-9(2,3)8-7(10)5-4-6-11-8/h8H,4-6H2,1-3H3
InChIKey
HWLHEXHLYQBKGC-UHFFFAOYSA-N
Compound name
2-tert-butyloxan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

156.11504 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 133.0
[M+Na]+ 179.10426 139.2
[M-H]- 155.10776 137.0
[M+NH4]+ 174.14886 153.1
[M+K]+ 195.07820 139.9
[M+H-H2O]+ 139.11230 128.5
[M+HCOO]- 201.11324 151.6
[M+CH3COO]- 215.12889 176.3
[M+Na-2H]- 177.08971 139.6
[M]+ 156.11449 131.4
[M]- 156.11559 131.4
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

patents stripe