CID 21584806

3,3,4-trimethyloxepan-2-one

Structural Information

Molecular Formula
C9H16O2
SMILES
CC1CCCOC(=O)C1(C)C
InChI
InChI=1S/C9H16O2/c1-7-5-4-6-11-8(10)9(7,2)3/h7H,4-6H2,1-3H3
InChIKey
XXCRXPYEAMCJKH-UHFFFAOYSA-N
Compound name
3,3,4-trimethyloxepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1125
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

literature stripe

Patent stripe

patents stripe