CID 84656846

2770359-63-0

Structural Information

Molecular Formula
C5H9NO4S
SMILES
COC(=O)C1(CS(=O)(=O)C1)N
InChI
InChI=1S/C5H9NO4S/c1-10-4(7)5(6)2-11(8,9)3-5/h2-3,6H2,1H3
InChIKey
FJLZQDNQDBVTKW-UHFFFAOYSA-N
Compound name
methyl 3-amino-1,1-dioxothietane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.02522 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.03250 131.5
[M+Na]+ 202.01444 137.6
[M-H]- 178.01794 134.7
[M+NH4]+ 197.05904 148.0
[M+K]+ 217.98838 140.1
[M+H-H2O]+ 162.02248 122.8
[M+HCOO]- 224.02342 148.4
[M+CH3COO]- 238.03907 179.9
[M+Na-2H]- 199.99989 135.5
[M]+ 179.02467 142.0
[M]- 179.02577 142.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.