CID 661108

Methyl 2-(3-oxothiomorpholin-2-yl)acetate

Structural Information

Molecular Formula
C7H11NO3S
SMILES
COC(=O)CC1C(=O)NCCS1
InChI
InChI=1S/C7H11NO3S/c1-11-6(9)4-5-7(10)8-2-3-12-5/h5H,2-4H2,1H3,(H,8,10)
InChIKey
FTXCLGWIFXDHKC-UHFFFAOYSA-N
Compound name
methyl 2-(3-oxothiomorpholin-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

189.04596 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.05324 138.9
[M+Na]+ 212.03518 144.8
[M-H]- 188.03868 139.3
[M+NH4]+ 207.07978 156.8
[M+K]+ 228.00912 142.8
[M+H-H2O]+ 172.04322 133.0
[M+HCOO]- 234.04416 151.7
[M+CH3COO]- 248.05981 175.9
[M+Na-2H]- 210.02063 139.7
[M]+ 189.04541 137.3
[M]- 189.04651 137.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.