CID 79016469

188554-36-1

Structural Information

Molecular Formula

C₁₀H₈Cl₂N₂O₂S

SMILES

CC1=NN(C(=C1S(=O)(=O)Cl)Cl)C2=CC=CC=C2

InChI

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

InChIKey

JAVJBJSQMVDNGD-UHFFFAOYSA-N

Compound name

5-chloro-3-methyl-1-phenylpyrazole-4-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 289.96835 Da
Monoisotopic Mass: 3.3
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]+	290.97563	159.2
[M+Na]+	312.95757	172.1
[M-H]-	288.96107	164.4
[M+NH4]+	308.00217	176.3
[M+K]+	328.93151	166.0
[M+H-H2O]+	272.96561	153.4
[M+HCOO]-	334.96655	167.3
[M+CH3COO]-	348.98220	193.6
[M+Na-2H]-	310.94302	160.7
[M]+	289.96780	165.6
[M]-	289.96890	165.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.