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

16
Patents

155.09464 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.10192 126.9
[M+Na]+ 178.08386 132.5
[M-H]- 154.08736 129.0
[M+NH4]+ 173.12846 146.5
[M+K]+ 194.05780 134.8
[M+H-H2O]+ 138.09190 121.9
[M+HCOO]- 200.09284 144.8
[M+CH3COO]- 214.10849 175.7
[M+Na-2H]- 176.06931 131.9
[M]+ 155.09409 120.3
[M]- 155.09519 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