CID 14256952

2-chloro-5-fluoro-4-thiocyanopyrimidine

Structural Information

Molecular Formula

SMILES

C1=C(C(=NC(=N1)Cl)SC#N)F

InChI

InChI=1S/C5HClFN3S/c6-5-9-1-3(7)4(10-5)11-2-8/h1H

InChIKey

JOERDQDFDHRQBC-UHFFFAOYSA-N

Compound name

(2-chloro-5-fluoropyrimidin-4-yl) thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 188.95638 Da
Monoisotopic Mass: 2.2
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]+	189.96366	128.9
[M+Na]+	211.94560	141.9
[M-H]-	187.94910	129.3
[M+NH4]+	206.99020	145.8
[M+K]+	227.91954	138.1
[M+H-H2O]+	171.95364	115.8
[M+HCOO]-	233.95458	138.4
[M+CH3COO]-	247.97023	191.0
[M+Na-2H]-	209.93105	133.2
[M]+	188.95583	126.4
[M]-	188.95693	126.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe