CID 16227772

(3s)-6,6-dimethyl-5-oxothiomorpholine-3-carboxylic acid

Structural Information

Molecular Formula
C7H11NO3S
SMILES
CC1(C(=O)N[C@H](CS1)C(=O)O)C
InChI
InChI=1S/C7H11NO3S/c1-7(2)6(11)8-4(3-12-7)5(9)10/h4H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m1/s1
InChIKey
GWMBJMYQZAVSRN-SCSAIBSYSA-N
Compound name
(3S)-6,6-dimethyl-5-oxothiomorpholine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.04596 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.05324 137.6
[M+Na]+ 212.03518 144.6
[M-H]- 188.03868 137.0
[M+NH4]+ 207.07978 156.9
[M+K]+ 228.00912 142.1
[M+H-H2O]+ 172.04322 133.3
[M+HCOO]- 234.04416 148.7
[M+CH3COO]- 248.05981 174.9
[M+Na-2H]- 210.02063 138.9
[M]+ 189.04541 135.0
[M]- 189.04651 135.0
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.