CID 59657963

2137613-27-3

Structural Information

Molecular Formula

C₆H₁₃NO₂S

SMILES

CC1CC(CCS1(=O)=O)N

InChI

InChI=1S/C6H13NO2S/c1-5-4-6(7)2-3-10(5,8)9/h5-6H,2-4,7H2,1H3

InChIKey

HIJDEVKEEJKWST-UHFFFAOYSA-N

Compound name

2-methyl-1,1-dioxothian-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 163.0667 Da
Monoisotopic Mass: -0.4
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	129.7
[M+Na]+	186.055918	137.5
[M-H]-	162.059424	133.0
[M+NH4]+	181.100523	152.5
[M+K]+	202.029858	135.5
[M+H-H2O]+	146.063960	125.5
[M+HCOO]-	208.064901	146.5
[M+CH3COO]-	222.080551	175.6
[M+Na-2H]-	184.041366	132.7
[M]+	163.06615142	127.3
[M]-	163.06724858	127.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe