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]+ 219.116176 151.3
[M+Na]+ 241.098118 156.0
[M-H]- 217.101624 151.1
[M+NH4]+ 236.142723 169.4
[M+K]+ 257.072058 153.9
[M+H-H2O]+ 201.106160 145.0
[M+HCOO]- 263.107101 164.5
[M+CH3COO]- 277.122751 185.6
[M+Na-2H]- 239.083566 148.0
[M]+ 218.10835142 149.4
[M]- 218.10944858 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.