CID 200359

1596-46-9

Structural Information

Molecular Formula

C₇H₁₅NO₂S

SMILES

CC(CC1CCS(=O)(=O)C1)N

InChI

InChI=1S/C7H15NO2S/c1-6(8)4-7-2-3-11(9,10)5-7/h6-7H,2-5,8H2,1H3

InChIKey

HROMHEAJLGGLLX-UHFFFAOYSA-N

Compound name

1-(1,1-dioxothiolan-3-yl)propan-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 177.08235 Da
Monoisotopic Mass: -0.2
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]+	178.089626	136.5
[M+Na]+	200.071568	143.8
[M-H]-	176.075074	139.6
[M+NH4]+	195.116173	160.3
[M+K]+	216.045508	142.0
[M+H-H2O]+	160.079610	132.3
[M+HCOO]-	222.080551	154.1
[M+CH3COO]-	236.096201	178.0
[M+Na-2H]-	198.057016	137.2
[M]+	177.08180142	135.6
[M]-	177.08289858	135.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.