CID 165819839

Azepane-3-sulfonyl fluoride hydrochloride

Structural Information

Molecular Formula

C₆H₁₂FNO₂S

SMILES

C1CCNCC(C1)S(=O)(=O)F

InChI

InChI=1S/C6H12FNO2S/c7-11(9,10)6-3-1-2-4-8-5-6/h6,8H,1-5H2

InChIKey

ONWXMDPZKCLRKP-UHFFFAOYSA-N

Compound name

azepane-3-sulfonyl fluoride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 181.05728 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]+	182.064556	131.1
[M+Na]+	204.046498	134.6
[M-H]-	180.050004	131.1
[M+NH4]+	199.091103	147.6
[M+K]+	220.020438	137.0
[M+H-H2O]+	164.054540	124.7
[M+HCOO]-	226.055481	141.9
[M+CH3COO]-	240.071131	175.0
[M+Na-2H]-	202.031946	133.7
[M]+	181.05673142	123.1
[M]-	181.05782858	123.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.