CID 440159

Thiomorpholine-3-carboxylic acid

Structural Information

Molecular Formula
C5H9NO2S
SMILES
C1CSCC(N1)C(=O)O
InChI
InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)
InChIKey
JOKIQGQOKXGHDV-UHFFFAOYSA-N
Compound name
thiomorpholine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

557
Patents

147.0354 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.042676 128.8
[M+Na]+ 170.024618 134.0
[M-H]- 146.028124 127.7
[M+NH4]+ 165.069223 147.4
[M+K]+ 185.998558 131.7
[M+H-H2O]+ 130.032660 123.4
[M+HCOO]- 192.033601 140.3
[M+CH3COO]- 206.049251 165.6
[M+Na-2H]- 168.010066 130.7
[M]+ 147.03485142 123.5
[M]- 147.03594858 123.5
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