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: 1
Patents: 324.16852 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	325.175796	176.4
[M+Na]+	347.157738	180.6
[M-H]-	323.161244	177.7
[M+NH4]+	342.202343	187.0
[M+K]+	363.131678	177.5
[M+H-H2O]+	307.165780	168.0
[M+HCOO]-	369.166721	187.9
[M+CH3COO]-	383.182371	207.1
[M+Na-2H]-	345.143186	172.8
[M]+	324.16797142	172.6
[M]-	324.16906858	172.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe