CID 122164066

Tert-butyl 4-[(chlorosulfonyl)methyl]azepane-1-carboxylate

Structural Information

Molecular Formula

C₁₂H₂₂ClNO₄S

SMILES

CC(C)(C)OC(=O)N1CCCC(CC1)CS(=O)(=O)Cl

InChI

InChI=1S/C12H22ClNO4S/c1-12(2,3)18-11(15)14-7-4-5-10(6-8-14)9-19(13,16)17/h10H,4-9H2,1-3H3

InChIKey

WILWNVQOKSGXME-UHFFFAOYSA-N

Compound name

tert-butyl 4-(chlorosulfonylmethyl)azepane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 311.0958 Da
Monoisotopic Mass: 2.4
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]+	312.103076	163.1
[M+Na]+	334.085018	167.0
[M-H]-	310.088524	165.7
[M+NH4]+	329.129623	176.8
[M+K]+	350.058958	169.6
[M+H-H2O]+	294.093060	157.3
[M+HCOO]-	356.094001	168.9
[M+CH3COO]-	370.109651	198.8
[M+Na-2H]-	332.070466	163.8
[M]+	311.09525142	162.9
[M]-	311.09634858	162.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.