CID 3071534

Brn 5431096

Structural Information

Molecular Formula

C₅H₂Cl₂N₄O

SMILES

C(C#N)OC1=NC(=NC(=N1)Cl)Cl

InChI

InChI=1S/C5H2Cl2N4O/c6-3-9-4(7)11-5(10-3)12-2-1-8/h2H2

InChIKey

MVBQCLXLDCCHDI-UHFFFAOYSA-N

Compound name

2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 203.96057 Da
Monoisotopic Mass: 2.0
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]+	204.96785	129.9
[M+Na]+	226.94979	142.4
[M-H]-	202.95329	128.3
[M+NH4]+	221.99439	144.3
[M+K]+	242.92373	138.6
[M+H-H2O]+	186.95783	116.4
[M+HCOO]-	248.95877	139.2
[M+CH3COO]-	262.97442	193.7
[M+Na-2H]-	224.93524	137.1
[M]+	203.96002	128.6
[M]-	203.96112	128.6

Literature stripe

literature stripe

Patent stripe

patents stripe