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]+ 232.14781 154.6
[M+Na]+ 254.12975 158.5
[M-H]- 230.13325 153.9
[M+NH4]+ 249.17435 169.8
[M+K]+ 270.10369 156.2
[M+H-H2O]+ 214.13779 147.1
[M+HCOO]- 276.13873 165.4
[M+CH3COO]- 290.15438 192.1
[M+Na-2H]- 252.11520 152.6
[M]+ 231.13998 151.9
[M]- 231.14108 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.