CID 43531768

1156603-82-5

Structural Information

Molecular Formula

C₁₀H₉ClN₂O₂S

SMILES

CC1=CC(=CC=C1)N2C=C(C=N2)S(=O)(=O)Cl

InChI

InChI=1S/C10H9ClN2O2S/c1-8-3-2-4-9(5-8)13-7-10(6-12-13)16(11,14)15/h2-7H,1H3

InChIKey

AVAVFOQPTYUITK-UHFFFAOYSA-N

Compound name

1-(3-methylphenyl)pyrazole-4-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 256.00732 Da
Monoisotopic Mass: 2.3
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]+	257.01460	153.1
[M+Na]+	278.99654	165.2
[M-H]-	255.00004	158.7
[M+NH4]+	274.04114	171.0
[M+K]+	294.97048	160.1
[M+H-H2O]+	239.00458	146.8
[M+HCOO]-	301.00552	166.5
[M+CH3COO]-	315.02117	187.9
[M+Na-2H]-	276.98199	156.1
[M]+	256.00677	158.4
[M]-	256.00787	158.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe