CID 82506609

1541445-41-3

Structural Information

Molecular Formula

C₈H₁₇N₃OS

SMILES

CSCC(C(=O)N1CCNCC1)N

InChI

InChI=1S/C8H17N3OS/c1-13-6-7(9)8(12)11-4-2-10-3-5-11/h7,10H,2-6,9H2,1H3

InChIKey

XPLBGXJGPQELMC-UHFFFAOYSA-N

Compound name

2-amino-3-methylsulfanyl-1-piperazin-1-ylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 203.10924 Da
Monoisotopic Mass: -1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	204.116516	146.3
[M+Na]+	226.098458	149.7
[M-H]-	202.101964	144.1
[M+NH4]+	221.143063	161.5
[M+K]+	242.072398	147.0
[M+H-H2O]+	186.106500	139.1
[M+HCOO]-	248.107441	156.2
[M+CH3COO]-	262.123091	182.4
[M+Na-2H]-	224.083906	145.5
[M]+	203.10869142	140.6
[M]-	203.10978858	140.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.