CID 84664712

2490412-86-5

Structural Information

Molecular Formula

C₆H₁₁NO₄S

SMILES

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

InChI

InChI=1S/C6H11NO4S/c1-11-5(8)2-6(7)3-12(9,10)4-6/h2-4,7H2,1H3

InChIKey

YLJOPZPSLKUNMW-UHFFFAOYSA-N

Compound name

methyl 2-(3-amino-1,1-dioxothietan-3-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 193.04088 Da
Monoisotopic Mass: -1.3
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]+	194.04816	139.8
[M+Na]+	216.03010	142.9
[M+NH4]+	211.07470	144.8
[M+K]+	232.00404	136.8
[M-H]-	192.03360	136.2
[M+Na-2H]-	214.01555	142.5
[M]+	193.04033	138.4
[M]-	193.04143	138.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe