CID 137945164

2260930-85-4

Structural Information

Molecular Formula

C₅H₄ClF₂NO₃S

SMILES

C1=NC(=C(O1)C(F)F)CS(=O)(=O)Cl

InChI

InChI=1S/C5H4ClF2NO3S/c6-13(10,11)1-3-4(5(7)8)12-2-9-3/h2,5H,1H2

InChIKey

QAEGQUQFIYEEHK-UHFFFAOYSA-N

Compound name

[5-(difluoromethyl)-1,3-oxazol-4-yl]methanesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 230.95685 Da
Monoisotopic Mass: 1.0
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]+	231.96413	137.4
[M+Na]+	253.94607	148.7
[M-H]-	229.94957	138.9
[M+NH4]+	248.99067	156.0
[M+K]+	269.92001	146.5
[M+H-H2O]+	213.95411	131.4
[M+HCOO]-	275.95505	148.5
[M+CH3COO]-	289.97070	181.8
[M+Na-2H]-	251.93152	140.3
[M]+	230.95630	141.4
[M]-	230.95740	141.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.