CID 5287989

Xne9ck2x79

Structural Information

Molecular Formula

C₁₃H₁₁ClN₄O₂S

SMILES

CS(=O)(=O)C1=CC=C(C=C1)NC2=CC(=NC3=CC=NN32)Cl

InChI

InChI=1S/C13H11ClN4O2S/c1-21(19,20)10-4-2-9(3-5-10)16-13-8-11(14)17-12-6-7-15-18(12)13/h2-8,16H,1H3

InChIKey

LVNXHNRYPADEAD-UHFFFAOYSA-N

Compound name

5-chloro-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 22
Patents: 322.0291 Da
Monoisotopic Mass: 2.4
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]+	323.03638	170.5
[M+Na]+	345.01832	183.5
[M-H]-	321.02182	175.9
[M+NH4]+	340.06292	185.1
[M+K]+	360.99226	176.9
[M+H-H2O]+	305.02636	163.0
[M+HCOO]-	367.02730	183.8
[M+CH3COO]-	381.04295	182.6
[M+Na-2H]-	343.00377	176.2
[M]+	322.02855	177.4
[M]-	322.02965	177.4

Literature stripe

literature stripe

Patent stripe

patents stripe