CID 12798

Diethadione

Structural Information

Molecular Formula
C8H13NO3
SMILES
CCC1(COC(=O)NC1=O)CC
InChI
InChI=1S/C8H13NO3/c1-3-8(4-2)5-12-7(11)9-6(8)10/h3-5H2,1-2H3,(H,9,10,11)
InChIKey
ORTYMGHCFWKXHO-UHFFFAOYSA-N
Compound name
5,5-diethyl-1,3-oxazinane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

5200
Patents

171.08954 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.096816 134.5
[M+Na]+ 194.078758 142.2
[M-H]- 170.082264 136.0
[M+NH4]+ 189.123363 153.8
[M+K]+ 210.052698 141.8
[M+H-H2O]+ 154.086800 129.5
[M+HCOO]- 216.087741 152.4
[M+CH3COO]- 230.103391 175.6
[M+Na-2H]- 192.064206 140.7
[M]+ 171.08899142 133.1
[M]- 171.09008858 133.1
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