CID 47000752

476660-77-2

Structural Information

Molecular Formula

C₆H₁₃NO₂S

SMILES

C1CS(=O)(=O)CCC1CN

InChI

InChI=1S/C6H13NO2S/c7-5-6-1-3-10(8,9)4-2-6/h6H,1-5,7H2

InChIKey

PYWSWTFWUWSPKT-UHFFFAOYSA-N

Compound name

(1,1-dioxothian-4-yl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 131
Patents: 163.0667 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]+	164.073976	130.5
[M+Na]+	186.055918	137.4
[M-H]-	162.059424	133.4
[M+NH4]+	181.100523	153.0
[M+K]+	202.029858	135.5
[M+H-H2O]+	146.063960	126.0
[M+HCOO]-	208.064901	147.4
[M+CH3COO]-	222.080551	174.5
[M+Na-2H]-	184.041366	134.2
[M]+	163.06615142	127.7
[M]-	163.06724858	127.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe