CID 25085699

3-methylthiomorpholin-4-amine 1,1-dioxide

Structural Information

Molecular Formula

C₅H₁₂N₂O₂S

SMILES

CC1CS(=O)(=O)CCN1N

InChI

InChI=1S/C5H12N2O2S/c1-5-4-10(8,9)3-2-7(5)6/h5H,2-4,6H2,1H3

InChIKey

PKUNWUDZEDWLDY-UHFFFAOYSA-N

Compound name

3-methyl-1,1-dioxo-1,4-thiazinan-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 164.06195 Da
Monoisotopic Mass: -0.9
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]+	165.06923	129.6
[M+Na]+	187.05117	137.8
[M-H]-	163.05467	131.6
[M+NH4]+	182.09577	151.0
[M+K]+	203.02511	136.1
[M+H-H2O]+	147.05921	124.6
[M+HCOO]-	209.06015	145.5
[M+CH3COO]-	223.07580	175.3
[M+Na-2H]-	185.03662	133.1
[M]+	164.06140	127.3
[M]-	164.06250	127.3

Literature stripe

literature stripe

Patent stripe

patents stripe