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	135.9
[M+Na]+	216.03010	141.6
[M-H]-	192.03360	138.9
[M+NH4]+	211.07470	151.9
[M+K]+	232.00404	143.9
[M+H-H2O]+	176.03814	127.0
[M+HCOO]-	238.03908	152.5
[M+CH3COO]-	252.05473	182.8
[M+Na-2H]-	214.01555	139.5
[M]+	193.04033	146.8
[M]-	193.04143	146.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe