CID 132344217

2137547-80-7

Structural Information

Molecular Formula

C₁₇H₂₂ClNO₄S

SMILES

C1CCC2(CCN(C2C1)C(=O)OCC3=CC=CC=C3)CS(=O)(=O)Cl

InChI

InChI=1S/C17H22ClNO4S/c18-24(21,22)13-17-9-5-4-8-15(17)19(11-10-17)16(20)23-12-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2

InChIKey

QVHJFANBJXVBFQ-UHFFFAOYSA-N

Compound name

benzyl 3a-(chlorosulfonylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 371.0958 Da
Monoisotopic Mass: 3.5
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]+	372.103076	185.7
[M+Na]+	394.085018	191.6
[M-H]-	370.088524	190.9
[M+NH4]+	389.129623	202.3
[M+K]+	410.058958	187.1
[M+H-H2O]+	354.093060	180.0
[M+HCOO]-	416.094001	192.1
[M+CH3COO]-	430.109651	206.3
[M+Na-2H]-	392.070466	186.9
[M]+	371.09525142	188.1
[M]-	371.09634858	188.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.