CID 86616257

6450-17-5

Structural Information

Molecular Formula

C₅H₃Cl₂FN₂O₂S

SMILES

CS(=O)(=O)C1=NC(=C(C(=N1)Cl)F)Cl

InChI

InChI=1S/C5H3Cl2FN2O2S/c1-13(11,12)5-9-3(6)2(8)4(7)10-5/h1H3

InChIKey

KSSQDCUPRDVXFH-UHFFFAOYSA-N

Compound name

4,6-dichloro-5-fluoro-2-methylsulfonylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 243.92763 Da
Monoisotopic Mass: 1.8
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]+	244.93491	138.0
[M+Na]+	266.91685	151.2
[M-H]-	242.92035	138.8
[M+NH4]+	261.96145	155.3
[M+K]+	282.89079	146.1
[M+H-H2O]+	226.92489	132.7
[M+HCOO]-	288.92583	144.4
[M+CH3COO]-	302.94148	185.9
[M+Na-2H]-	264.90230	141.8
[M]+	243.92708	142.9
[M]-	243.92818	142.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe