CID 13969

1042-93-9

Structural Information

Molecular Formula
C16H24N2O5
SMILES
CCCCC1C(=O)NC(=O)N(C1=O)C2CCC(CC2)OC(=O)C
InChI
InChI=1S/C16H24N2O5/c1-3-4-5-13-14(20)17-16(22)18(15(13)21)11-6-8-12(9-7-11)23-10(2)19/h11-13H,3-9H2,1-2H3,(H,17,20,22)
InChIKey
BPUYNCJCQVSSST-UHFFFAOYSA-N
Compound name
[4-(5-butyl-2,4,6-trioxo-1,3-diazinan-1-yl)cyclohexyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.16852 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.17580 176.4
[M+Na]+ 347.15774 180.6
[M-H]- 323.16124 177.7
[M+NH4]+ 342.20234 187.0
[M+K]+ 363.13168 177.5
[M+H-H2O]+ 307.16578 168.0
[M+HCOO]- 369.16672 187.9
[M+CH3COO]- 383.18237 207.1
[M+Na-2H]- 345.14319 172.8
[M]+ 324.16797 172.6
[M]- 324.16907 172.6
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