CID 12349287

6,6-dimethylazepane-2,4-dione

Structural Information

Molecular Formula
C8H13NO2
SMILES
CC1(CC(=O)CC(=O)NC1)C
InChI
InChI=1S/C8H13NO2/c1-8(2)4-6(10)3-7(11)9-5-8/h3-5H2,1-2H3,(H,9,11)
InChIKey
PCQIZHCFAKRVNL-UHFFFAOYSA-N
Compound name
6,6-dimethylazepane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

155.09464 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.101916 126.9
[M+Na]+ 178.083858 132.5
[M-H]- 154.087364 129.0
[M+NH4]+ 173.128463 146.5
[M+K]+ 194.057798 134.8
[M+H-H2O]+ 138.091900 121.9
[M+HCOO]- 200.092841 144.8
[M+CH3COO]- 214.108491 175.7
[M+Na-2H]- 176.069306 131.9
[M]+ 155.09409142 120.3
[M]- 155.09518858 120.3
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