CID 146050083

2413869-56-2

Structural Information

Molecular Formula
C9H18N2O2S
SMILES
CSCC(C(=O)N1CCC(C1)CO)N
InChI
InChI=1S/C9H18N2O2S/c1-14-6-8(10)9(13)11-3-2-7(4-11)5-12/h7-8,12H,2-6,10H2,1H3
InChIKey
ASSQSSWTBTUNIW-UHFFFAOYSA-N
Compound name
2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.1089 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.11618 150.7
[M+Na]+ 241.09812 156.4
[M+NH4]+ 236.14272 157.1
[M+K]+ 257.07206 152.9
[M-H]- 217.10162 149.8
[M+Na-2H]- 239.08357 151.0
[M]+ 218.10835 151.1
[M]- 218.10945 151.1
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.