CID 146050083

2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(methylsulfanyl)propan-1-one hydrochloride

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 151.3
[M+Na]+ 241.09812 156.0
[M-H]- 217.10162 151.1
[M+NH4]+ 236.14272 169.4
[M+K]+ 257.07206 153.9
[M+H-H2O]+ 201.10616 145.0
[M+HCOO]- 263.10710 164.5
[M+CH3COO]- 277.12275 185.6
[M+Na-2H]- 239.08357 148.0
[M]+ 218.10835 149.4
[M]- 218.10945 149.4
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.