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]+ 190.053236 137.6
[M+Na]+ 212.035178 144.6
[M-H]- 188.038684 137.0
[M+NH4]+ 207.079783 156.9
[M+K]+ 228.009118 142.1
[M+H-H2O]+ 172.043220 133.3
[M+HCOO]- 234.044161 148.7
[M+CH3COO]- 248.059811 174.9
[M+Na-2H]- 210.020626 138.9
[M]+ 189.04541142 135.0
[M]- 189.04650858 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.