CID 91796

3,3,5-trimethyloxepan-2-one

Structural Information

Molecular Formula
C9H16O2
SMILES
CC1CCOC(=O)C(C1)(C)C
InChI
InChI=1S/C9H16O2/c1-7-4-5-11-8(10)9(2,3)6-7/h7H,4-6H2,1-3H3
InChIKey
JRFFZQFBDMFGRM-UHFFFAOYSA-N
Compound name
3,3,5-trimethyloxepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
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 125.6
[M+Na]+ 179.104258 130.8
[M-H]- 155.107764 130.9
[M+NH4]+ 174.148863 146.1
[M+K]+ 195.078198 135.1
[M+H-H2O]+ 139.112300 121.9
[M+HCOO]- 201.113241 144.8
[M+CH3COO]- 215.128891 179.4
[M+Na-2H]- 177.089706 131.7
[M]+ 156.11449142 121.9
[M]- 156.11558858 121.9
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

patents stripe