CID 18730590

2-amino-1-(4-methylpiperazin-1-yl)-4-(methylsulfanyl)butan-1-one dihydrochloride

Structural Information

Molecular Formula
C10H21N3OS
SMILES
CN1CCN(CC1)C(=O)C(CCSC)N
InChI
InChI=1S/C10H21N3OS/c1-12-4-6-13(7-5-12)10(14)9(11)3-8-15-2/h9H,3-8,11H2,1-2H3
InChIKey
YRWRWSRUJFGGSS-UHFFFAOYSA-N
Compound name
2-amino-1-(4-methylpiperazin-1-yl)-4-methylsulfanylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.14053 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.147806 154.6
[M+Na]+ 254.129748 158.5
[M-H]- 230.133254 153.9
[M+NH4]+ 249.174353 169.8
[M+K]+ 270.103688 156.2
[M+H-H2O]+ 214.137790 147.1
[M+HCOO]- 276.138731 165.4
[M+CH3COO]- 290.154381 192.1
[M+Na-2H]- 252.115196 152.6
[M]+ 231.13998142 151.9
[M]- 231.14107858 151.9
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.