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-[(3R,4S)-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]+ 206.08455 145.7
[M+Na]+ 228.06649 152.4
[M-H]- 204.06999 145.3
[M+NH4]+ 223.11109 164.6
[M+K]+ 244.04043 150.1
[M+H-H2O]+ 188.07453 140.5
[M+HCOO]- 250.07547 158.7
[M+CH3COO]- 264.09112 178.1
[M+Na-2H]- 226.05194 143.5
[M]+ 205.07672 145.9
[M]- 205.07782 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.