CID 12858834

86287-91-4

Structural Information

Molecular Formula
C6H11NO2S
SMILES
COC(=O)C1CSCCN1
InChI
InChI=1S/C6H11NO2S/c1-9-6(8)5-4-10-3-2-7-5/h5,7H,2-4H2,1H3
InChIKey
CYKUMLWZCRVBJA-UHFFFAOYSA-N
Compound name
methyl thiomorpholine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

161.05106 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05834 132.9
[M+Na]+ 184.04028 138.2
[M-H]- 160.04378 133.1
[M+NH4]+ 179.08488 151.8
[M+K]+ 200.01422 136.7
[M+H-H2O]+ 144.04832 127.0
[M+HCOO]- 206.04926 145.7
[M+CH3COO]- 220.06491 170.5
[M+Na-2H]- 182.02573 134.7
[M]+ 161.05051 129.8
[M]- 161.05161 129.8
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

patents stripe