CID 86505

17087-36-4

Structural Information

Molecular Formula
C8H15NO6S
SMILES
C1C(NC(S1)C(C(C(CO)O)O)O)C(=O)O
InChI
InChI=1S/C8H15NO6S/c10-1-4(11)5(12)6(13)7-9-3(2-16-7)8(14)15/h3-7,9-13H,1-2H2,(H,14,15)
InChIKey
AGZXTDUDXXPCMJ-UHFFFAOYSA-N
Compound name
2-(1,2,3,4-tetrahydroxybutyl)-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

26
Patents

253.06201 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.06929 155.2
[M+Na]+ 276.05123 157.3
[M-H]- 252.05473 148.5
[M+NH4]+ 271.09583 168.0
[M+K]+ 292.02517 155.0
[M+H-H2O]+ 236.05927 150.1
[M+HCOO]- 298.06021 159.5
[M+CH3COO]- 312.07586 178.2
[M+Na-2H]- 274.03668 149.4
[M]+ 253.06146 150.0
[M]- 253.06256 150.0
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