CID 90202743

2243514-11-4

Structural Information

Molecular Formula

C₇H₁₃NO₄S

SMILES

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

InChI

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

InChIKey

BBEMWVFCEZMBSR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 207.05653 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]+	208.06381	144.0
[M+Na]+	230.04575	146.9
[M+NH4]+	225.09035	148.8
[M+K]+	246.01969	140.5
[M-H]-	206.04925	140.3
[M+Na-2H]-	228.03120	146.4
[M]+	207.05598	142.5
[M]-	207.05708	142.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe