CID 22472621

1-methyl-1h-pyrazole-5-sulfonyl chloride

Structural Information

Molecular Formula

C₄H₅ClN₂O₂S

SMILES

CN1C(=CC=N1)S(=O)(=O)Cl

InChI

InChI=1S/C4H5ClN2O2S/c1-7-4(2-3-6-7)10(5,8)9/h2-3H,1H3

InChIKey

OWLKLUGPVSESBX-UHFFFAOYSA-N

Compound name

2-methylpyrazole-3-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 224
Patents: 179.97603 Da
Monoisotopic Mass: 0.6
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]+	180.98331	131.9
[M+Na]+	202.96525	144.1
[M-H]-	178.96875	134.3
[M+NH4]+	198.00985	152.9
[M+K]+	218.93919	141.1
[M+H-H2O]+	162.97329	127.0
[M+HCOO]-	224.97423	145.6
[M+CH3COO]-	238.98988	173.3
[M+Na-2H]-	200.95070	136.0
[M]+	179.97548	136.8
[M]-	179.97658	136.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe