CID 18186561

294622-55-2

Structural Information

Molecular Formula

C₁₁H₂₁N₃O₂S

SMILES

CC(C)(C)OC(=O)N1CCN(CC1)CC(=S)N

InChI

InChI=1S/C11H21N3O2S/c1-11(2,3)16-10(15)14-6-4-13(5-7-14)8-9(12)17/h4-8H2,1-3H3,(H2,12,17)

InChIKey

PZMRLAGHAAUVBF-UHFFFAOYSA-N

Compound name

tert-butyl 4-(2-amino-2-sulfanylideneethyl)piperazine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
Patents: 259.13544 Da
Monoisotopic Mass: 0.5
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]+	260.14272	161.5
[M+Na]+	282.12466	168.0
[M+NH4]+	277.16926	166.9
[M+K]+	298.09860	163.2
[M-H]-	258.12816	160.2
[M+Na-2H]-	280.11011	162.5
[M]+	259.13489	162.0
[M]-	259.13599	162.0

Literature stripe

literature stripe

Patent stripe

patents stripe