CID 61563289

1363992-79-3

Structural Information

Molecular Formula

C₇H₁₃NO₄S

SMILES

COC(=O)C1(CCS(=O)(=O)CC1)N

InChI

InChI=1S/C7H13NO4S/c1-12-6(9)7(8)2-4-13(10,11)5-3-7/h2-5,8H2,1H3

InChIKey

PRVCXEQAGFJWKX-UHFFFAOYSA-N

Compound name

methyl 4-amino-1,1-dioxothiane-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 207.05653 Da
Monoisotopic Mass: -1.1
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]+	208.063806	139.0
[M+Na]+	230.045748	146.0
[M-H]-	206.049254	141.9
[M+NH4]+	225.090353	161.4
[M+K]+	246.019688	145.2
[M+H-H2O]+	190.053790	135.3
[M+HCOO]-	252.054731	155.1
[M+CH3COO]-	266.070381	180.9
[M+Na-2H]-	228.031196	143.1
[M]+	207.05598142	138.6
[M]-	207.05707858	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe