CID 3494696

130288-91-4

Structural Information

Molecular Formula

C₉H₁₄N₂S

SMILES

C1CN(CCN1)CC2=CSC=C2

InChI

InChI=1S/C9H14N2S/c1-6-12-8-9(1)7-11-4-2-10-3-5-11/h1,6,8,10H,2-5,7H2

InChIKey

DCEFDTKYYGMWMX-UHFFFAOYSA-N

Compound name

1-(thiophen-3-ylmethyl)piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 54
Patents: 182.08777 Da
Monoisotopic Mass: 0.8
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]+	183.09505	138.9
[M+Na]+	205.07699	145.0
[M-H]-	181.08049	141.0
[M+NH4]+	200.12159	157.6
[M+K]+	221.05093	141.5
[M+H-H2O]+	165.08503	131.6
[M+HCOO]-	227.08597	152.5
[M+CH3COO]-	241.10162	150.3
[M+Na-2H]-	203.06244	140.1
[M]+	182.08722	134.4
[M]-	182.08832	134.4

Literature stripe

literature stripe

Patent stripe

patents stripe