CID 166000947

Tert-butyl n-{2-[2-(chlorosulfonyl)phenyl]ethyl}carbamate

Structural Information

Molecular Formula

C₁₃H₁₈ClNO₄S

SMILES

CC(C)(C)OC(=O)NCCC1=CC=CC=C1S(=O)(=O)Cl

InChI

InChI=1S/C13H18ClNO4S/c1-13(2,3)19-12(16)15-9-8-10-6-4-5-7-11(10)20(14,17)18/h4-7H,8-9H2,1-3H3,(H,15,16)

InChIKey

TUUONRCFMFTPJW-UHFFFAOYSA-N

Compound name

tert-butyl N-[2-(2-chlorosulfonylphenyl)ethyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 319.0645 Da
Monoisotopic Mass: 2.9
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]+	320.071776	169.9
[M+Na]+	342.053718	177.3
[M-H]-	318.057224	173.9
[M+NH4]+	337.098323	185.6
[M+K]+	358.027658	173.3
[M+H-H2O]+	302.061760	164.8
[M+HCOO]-	364.062701	181.8
[M+CH3COO]-	378.078351	202.1
[M+Na-2H]-	340.039166	173.3
[M]+	319.06395142	176.7
[M]-	319.06504858	176.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.