CID 80532

6299-37-2

Structural Information

Molecular Formula

C₉H₁₂Cl₃N₃O₃

SMILES

C(CCl)N1C(=O)N(C(=O)N(C1=O)CCCl)CCCl

InChI

InChI=1S/C9H12Cl3N3O3/c10-1-4-13-7(16)14(5-2-11)9(18)15(6-3-12)8(13)17/h1-6H2

InChIKey

XVNBMCIQCILWHP-UHFFFAOYSA-N

Compound name

1,3,5-tris(2-chloroethyl)-1,3,5-triazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 314.99442 Da
Monoisotopic Mass: 1.1
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]+	316.00170	156.9
[M+Na]+	337.98364	169.7
[M-H]-	313.98714	155.5
[M+NH4]+	333.02824	169.7
[M+K]+	353.95758	163.7
[M+H-H2O]+	297.99168	150.6
[M+HCOO]-	359.99262	163.1
[M+CH3COO]-	374.00827	202.6
[M+Na-2H]-	335.96909	159.2
[M]+	314.99387	164.3
[M]-	314.99497	164.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe