CID 77630

4015-16-1

Structural Information

Molecular Formula

C₁₂H₂₁N₃O₃

SMILES

CCCN1C(=O)N(C(=O)N(C1=O)CCC)CCC

InChI

InChI=1S/C12H21N3O3/c1-4-7-13-10(16)14(8-5-2)12(18)15(9-6-3)11(13)17/h4-9H2,1-3H3

InChIKey

OFHWSHGIZXHMJP-UHFFFAOYSA-N

Compound name

1,3,5-tripropyl-1,3,5-triazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1168
Patents: 255.1583 Da
Monoisotopic Mass: 2.1
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]+	256.16558	159.2
[M+Na]+	278.14752	172.3
[M+NH4]+	273.19212	163.7
[M+K]+	294.12146	166.5
[M-H]-	254.15102	157.8
[M+Na-2H]-	276.13297	162.6
[M]+	255.15775	160.4
[M]-	255.15885	160.4

Literature stripe

literature stripe

Patent stripe

patents stripe