CID 2776141

5-methyl-4-isoxazolesulfonyl chloride

Structural Information

Molecular Formula

C₄H₄ClNO₃S

SMILES

CC1=C(C=NO1)S(=O)(=O)Cl

InChI

InChI=1S/C4H4ClNO3S/c1-3-4(2-6-9-3)10(5,7)8/h2H,1H3

InChIKey

STYUNYVEEFPQMF-UHFFFAOYSA-N

Compound name

5-methyl-1,2-oxazole-4-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 117
Patents: 180.96004 Da
Monoisotopic Mass: 0.8
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]+	181.96732	133.6
[M+Na]+	203.94926	145.5
[M+NH4]+	198.99386	141.3
[M+K]+	219.92320	141.1
[M-H]-	179.95276	134.2
[M+Na-2H]-	201.93471	137.6
[M]+	180.95949	136.1
[M]-	180.96059	136.1

Literature stripe

literature stripe

Patent stripe

patents stripe