CID 773938

(3r)-5-oxothiomorpholine-3-carboxylic acid

Structural Information

Molecular Formula
C5H7NO3S
SMILES
C1[C@H](NC(=O)CS1)C(=O)O
InChI
InChI=1S/C5H7NO3S/c7-4-2-10-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
InChIKey
ZCITVSIKDJSWSS-VKHMYHEASA-N
Compound name
(3R)-5-oxothiomorpholine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

161.01466 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.02194 130.6
[M+Na]+ 184.00388 136.8
[M-H]- 160.00738 129.8
[M+NH4]+ 179.04848 148.7
[M+K]+ 199.97782 134.3
[M+H-H2O]+ 144.01192 125.2
[M+HCOO]- 206.01286 142.5
[M+CH3COO]- 220.02851 168.0
[M+Na-2H]- 181.98933 131.9
[M]+ 161.01411 126.4
[M]- 161.01521 126.4
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