CID 79404216

1539322-48-9

Structural Information

Molecular Formula
C8H15NO3S
SMILES
CSCCC(=O)N1C[C@H]([C@H](C1)O)O
InChI
InChI=1S/C8H15NO3S/c1-13-3-2-8(12)9-4-6(10)7(11)5-9/h6-7,10-11H,2-5H2,1H3/t6-,7+
InChIKey
ZMDHTLBGARYHTN-KNVOCYPGSA-N
Compound name
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.07727 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.084546 145.7
[M+Na]+ 228.066488 152.4
[M-H]- 204.069994 145.3
[M+NH4]+ 223.111093 164.6
[M+K]+ 244.040428 150.1
[M+H-H2O]+ 188.074530 140.5
[M+HCOO]- 250.075471 158.7
[M+CH3COO]- 264.091121 178.1
[M+Na-2H]- 226.051936 143.5
[M]+ 205.07672142 145.9
[M]- 205.07781858 145.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.