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]+ 190.053236 138.9
[M+Na]+ 212.035178 144.8
[M-H]- 188.038684 139.3
[M+NH4]+ 207.079783 156.8
[M+K]+ 228.009118 142.8
[M+H-H2O]+ 172.043220 133.0
[M+HCOO]- 234.044161 151.7
[M+CH3COO]- 248.059811 175.9
[M+Na-2H]- 210.020626 139.7
[M]+ 189.04541142 137.3
[M]- 189.04650858 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.