CID 12253943

Azepane-2,5-dione

Structural Information

Molecular Formula
C6H9NO2
SMILES
C1CC(=O)NCCC1=O
InChI
InChI=1S/C6H9NO2/c8-5-1-2-6(9)7-4-3-5/h1-4H2,(H,7,9)
InChIKey
LXHOPZDMESSDCP-UHFFFAOYSA-N
Compound name
azepane-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

127.06333 Da
Monoisotopic Mass

-1.1
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

No literature data available for this compound.

Patent stripe

patents stripe