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]+ 219.09236 149.6
[M+Na]+ 241.07430 153.0
[M-H]- 217.07780 151.3
[M+NH4]+ 236.11890 168.3
[M+K]+ 257.04824 146.2
[M+H-H2O]+ 201.08234 146.6
[M+HCOO]- 263.08328 163.7
[M+CH3COO]- 277.09893 177.1
[M+Na-2H]- 239.05975 149.5
[M]+ 218.08453 146.2
[M]- 218.08563 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.