CID 137952164

5-chloro-3-(chloromethyl)-1-methyl-1h-pyrazole-4-sulfonyl chloride

Structural Information

Molecular Formula

C₅H₅Cl₃N₂O₂S

SMILES

CN1C(=C(C(=N1)CCl)S(=O)(=O)Cl)Cl

InChI

InChI=1S/C5H5Cl3N2O2S/c1-10-5(7)4(13(8,11)12)3(2-6)9-10/h2H2,1H3

InChIKey

XZKABZNMYIIJDE-UHFFFAOYSA-N

Compound name

5-chloro-3-(chloromethyl)-1-methylpyrazole-4-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 261.91373 Da
Monoisotopic Mass: 1.6
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]+	262.921006	148.7
[M+Na]+	284.902948	161.3
[M-H]-	260.906454	149.8
[M+NH4]+	279.947553	166.8
[M+K]+	300.876888	156.3
[M+H-H2O]+	244.910990	144.8
[M+HCOO]-	306.911931	151.2
[M+CH3COO]-	320.927581	188.8
[M+Na-2H]-	282.888396	149.1
[M]+	261.91318142	154.5
[M]-	261.91427858	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.