CID 3071535

Brn 5438412

Structural Information

Molecular Formula

C₇H₄ClN₅O₂

SMILES

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

InChI

InChI=1S/C7H4ClN5O2/c8-5-11-6(14-3-1-9)13-7(12-5)15-4-2-10/h3-4H2

InChIKey

KTMWJVACBBGZQP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 225.00536 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]+	226.01264	166.4
[M+Na]+	247.99458	175.7
[M+NH4]+	243.03918	166.0
[M+K]+	263.96852	165.8
[M-H]-	223.99808	155.2
[M+Na-2H]-	245.98003	165.9
[M]+	225.00481	163.4
[M]-	225.00591	163.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.