CID 20204020

Azepane-2,4-dione

Structural Information

Molecular Formula
C6H9NO2
SMILES
C1CC(=O)CC(=O)NC1
InChI
InChI=1S/C6H9NO2/c8-5-2-1-3-7-6(9)4-5/h1-4H2,(H,7,9)
InChIKey
IRSLHFZTRANCOL-UHFFFAOYSA-N
Compound name
azepane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

127.06333 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.07061 122.4
[M+Na]+ 150.05255 131.0
[M+NH4]+ 145.09715 129.3
[M+K]+ 166.02649 127.9
[M-H]- 126.05605 122.3
[M+Na-2H]- 148.03800 126.9
[M]+ 127.06278 123.3
[M]- 127.06388 123.3
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