CID 71756112

1461707-48-1

Structural Information

Molecular Formula

C₆H₁₃NO₂S

SMILES

C1CCS(=O)(=O)C(C1)CN

InChI

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

InChIKey

ZTDDSIFYXBBMCO-UHFFFAOYSA-N

Compound name

(1,1-dioxothian-2-yl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 163.0667 Da
Monoisotopic Mass: 0.1
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]+	164.07398	130.5
[M+Na]+	186.05592	137.4
[M-H]-	162.05942	133.4
[M+NH4]+	181.10052	153.0
[M+K]+	202.02986	135.5
[M+H-H2O]+	146.06396	126.0
[M+HCOO]-	208.06490	147.4
[M+CH3COO]-	222.08055	174.5
[M+Na-2H]-	184.04137	134.2
[M]+	163.06615	127.7
[M]-	163.06725	127.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe