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

18
Patents

141.11537 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.122646 125.6
[M+Na]+ 164.104588 130.1
[M-H]- 140.108094 127.4
[M+NH4]+ 159.149193 144.1
[M+K]+ 180.078528 132.7
[M+H-H2O]+ 124.112630 120.2
[M+HCOO]- 186.113571 143.1
[M+CH3COO]- 200.129221 175.1
[M+Na-2H]- 162.090036 129.5
[M]+ 141.11482142 118.1
[M]- 141.11591858 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