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

85
Patents

127.06333 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.070606 119.5
[M+Na]+ 150.052548 124.1
[M-H]- 126.056054 121.2
[M+NH4]+ 145.097153 138.0
[M+K]+ 166.026488 127.0
[M+H-H2O]+ 110.060590 114.0
[M+HCOO]- 172.061531 138.0
[M+CH3COO]- 186.077181 169.4
[M+Na-2H]- 148.037996 125.0
[M]+ 127.06278142 111.6
[M]- 127.06387858 111.6
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