CID 135421449

15791-08-9

Structural Information

Molecular Formula

C₃HCl₂N₃O

SMILES

C1(=NC(=NC(=O)N1)Cl)Cl

InChI

InChI=1S/C3HCl2N3O/c4-1-6-2(5)8-3(9)7-1/h(H,6,7,8,9)

InChIKey

YKUDHBLDJYZZQS-UHFFFAOYSA-N

Compound name

4,6-dichloro-1H-1,3,5-triazin-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 10030
Patents: 164.94966 Da
Monoisotopic Mass: 1.4
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]+	165.95694	122.6
[M+Na]+	187.93888	135.0
[M-H]-	163.94238	120.8
[M+NH4]+	182.98348	140.0
[M+K]+	203.91282	130.1
[M+H-H2O]+	147.94692	116.8
[M+HCOO]-	209.94786	134.0
[M+CH3COO]-	223.96351	171.2
[M+Na-2H]-	185.92433	130.8
[M]+	164.94911	123.8
[M]-	164.95021	123.8

Literature stripe

literature stripe

Patent stripe

patents stripe