CID 118753527

Chembl3544506

Structural Information

Molecular Formula
C9H16NO3S
SMILES
CC(=O)NC(C[S+]1CCCC1)C(=O)O
InChI
InChI=1S/C9H15NO3S/c1-7(11)10-8(9(12)13)6-14-4-2-3-5-14/h8H,2-6H2,1H3,(H-,10,11,12,13)/p+1
InChIKey
GVQJWESJDAFSBN-UHFFFAOYSA-O
Compound name
2-acetamido-3-(thiolan-1-ium-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.08508 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.092356 149.6
[M+Na]+ 241.074298 153.0
[M-H]- 217.077804 151.3
[M+NH4]+ 236.118903 168.3
[M+K]+ 257.048238 146.2
[M+H-H2O]+ 201.082340 146.6
[M+HCOO]- 263.083281 163.7
[M+CH3COO]- 277.098931 177.1
[M+Na-2H]- 239.059746 149.5
[M]+ 218.08453142 146.2
[M]- 218.08562858 146.2
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

No patent data available for this compound.