CID 20210937

Pent-4-yne-1-sulfonyl chloride

Structural Information

Molecular Formula

C₅H₇ClO₂S

SMILES

C#CCCCS(=O)(=O)Cl

InChI

InChI=1S/C5H7ClO2S/c1-2-3-4-5-9(6,7)8/h1H,3-5H2

InChIKey

NYFAHXOSIXLIKV-UHFFFAOYSA-N

Compound name

pent-4-yne-1-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 165.98553 Da
Monoisotopic Mass: 1.3
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]+	166.99281	126.1
[M+Na]+	188.97475	136.7
[M+NH4]+	184.01935	130.7
[M+K]+	204.94869	127.2
[M-H]-	164.97825	117.3
[M+Na-2H]-	186.96020	127.2
[M]+	165.98498	124.9
[M]-	165.98608	124.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe