CID 12689793

4,6-dimethylazepan-2-one

Structural Information

Molecular Formula
C8H15NO
SMILES
CC1CC(CNC(=O)C1)C
InChI
InChI=1S/C8H15NO/c1-6-3-7(2)5-9-8(10)4-6/h6-7H,3-5H2,1-2H3,(H,9,10)
InChIKey
HWTDNNYOAGWISL-UHFFFAOYSA-N
Compound name
4,6-dimethylazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

141.11537 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.12265 125.6
[M+Na]+ 164.10459 130.1
[M-H]- 140.10809 127.4
[M+NH4]+ 159.14919 144.1
[M+K]+ 180.07853 132.7
[M+H-H2O]+ 124.11263 120.2
[M+HCOO]- 186.11357 143.1
[M+CH3COO]- 200.12922 175.1
[M+Na-2H]- 162.09004 129.5
[M]+ 141.11482 118.1
[M]- 141.11592 118.1
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