CID 54595625

1-(4-chlorophenyl)-5-methyl-1h-pyrazole-4-sulfonyl chloride

Structural Information

Molecular Formula

C₁₀H₈Cl₂N₂O₂S

SMILES

CC1=C(C=NN1C2=CC=C(C=C2)Cl)S(=O)(=O)Cl

InChI

InChI=1S/C10H8Cl2N2O2S/c1-7-10(17(12,15)16)6-13-14(7)9-4-2-8(11)3-5-9/h2-6H,1H3

InChIKey

JEJTXRNNMBJNGU-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-5-methylpyrazole-4-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 289.96835 Da
Monoisotopic Mass: 2.9
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]+	290.975626	159.2
[M+Na]+	312.957568	172.1
[M-H]-	288.961074	164.4
[M+NH4]+	308.002173	176.3
[M+K]+	328.931508	166.0
[M+H-H2O]+	272.965610	153.4
[M+HCOO]-	334.966551	167.3
[M+CH3COO]-	348.982201	193.6
[M+Na-2H]-	310.943016	160.7
[M]+	289.96780142	165.6
[M]-	289.96889858	165.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.