CID 478114

284681-93-2

Structural Information

Molecular Formula

C₁₀H₈ClN₃O₂S

SMILES

C1=CC=C(C=C1)S(=O)(=O)C2=NC(=NC(=C2)N)Cl

InChI

InChI=1S/C10H8ClN3O2S/c11-10-13-8(12)6-9(14-10)17(15,16)7-4-2-1-3-5-7/h1-6H,(H2,12,13,14)

InChIKey

KZOOJWIYGVUSFD-UHFFFAOYSA-N

Compound name

6-(benzenesulfonyl)-2-chloropyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 269.00256 Da
Monoisotopic Mass: 1.9
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]+	270.00984	154.6
[M+Na]+	291.99178	165.6
[M-H]-	267.99528	159.2
[M+NH4]+	287.03638	169.3
[M+K]+	307.96572	159.5
[M+H-H2O]+	251.99982	147.5
[M+HCOO]-	314.00076	167.5
[M+CH3COO]-	328.01641	192.4
[M+Na-2H]-	289.97723	160.1
[M]+	269.00201	157.3
[M]-	269.00311	157.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.