CID 3086165

(3s,5r)-2,2,5-trimethylthiomorpholine-3-carboxylic acid 1-oxide

Structural Information

Molecular Formula
C8H15NO3S
SMILES
C[C@@H]1CS(=O)C([C@@H](N1)C(=O)O)(C)C
InChI
InChI=1S/C8H15NO3S/c1-5-4-13(12)8(2,3)6(9-5)7(10)11/h5-6,9H,4H2,1-3H3,(H,10,11)/t5-,6+,13?/m1/s1
InChIKey
GBNFAIIPJQPAHF-OCKPMXRZSA-N
Compound name
(3S,5R)-2,2,5-trimethyl-1-oxo-1,4-thiazinane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

205.07727 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.08455 141.2
[M+Na]+ 228.06649 148.6
[M-H]- 204.06999 140.8
[M+NH4]+ 223.11109 160.3
[M+K]+ 244.04043 145.9
[M+H-H2O]+ 188.07453 137.1
[M+HCOO]- 250.07547 152.0
[M+CH3COO]- 264.09112 179.2
[M+Na-2H]- 226.05194 141.4
[M]+ 205.07672 139.3
[M]- 205.07782 139.3
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.