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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.11652 146.3
[M+Na]+ 226.09846 149.7
[M-H]- 202.10196 144.1
[M+NH4]+ 221.14306 161.5
[M+K]+ 242.07240 147.0
[M+H-H2O]+ 186.10650 139.1
[M+HCOO]- 248.10744 156.2
[M+CH3COO]- 262.12309 182.4
[M+Na-2H]- 224.08391 145.5
[M]+ 203.10869 140.6
[M]- 203.10979 140.6
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.