CID 28652

Phanodorn sodium

Structural Information

Molecular Formula
C12H16N2O3
SMILES
CCC1(C(=O)NC(=O)NC1=O)C2CCC=CC2
InChI
InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-4,8H,2,5-7H2,1H3,(H2,13,14,15,16,17)
InChIKey
KYOLSCKPPSQLNK-UHFFFAOYSA-N
Compound name
5-cyclohex-3-en-1-yl-5-ethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.11609 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.123366 154.7
[M+Na]+ 259.105308 160.7
[M-H]- 235.108814 155.3
[M+NH4]+ 254.149913 170.0
[M+K]+ 275.079248 156.5
[M+H-H2O]+ 219.113350 147.4
[M+HCOO]- 281.114291 168.0
[M+CH3COO]- 295.129941 185.1
[M+Na-2H]- 257.090756 157.0
[M]+ 236.11554142 147.0
[M]- 236.11663858 147.0
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

No patent data available for this compound.