CID 12289911

59939-74-1

Structural Information

Molecular Formula

C₉H₁₂N₂OS

SMILES

C1CN(CCN1)C(=O)C2=CSC=C2

InChI

InChI=1S/C9H12N2OS/c12-9(8-1-6-13-7-8)11-4-2-10-3-5-11/h1,6-7,10H,2-5H2

InChIKey

GOTAZYHBTVLKFD-UHFFFAOYSA-N

Compound name

piperazin-1-yl(thiophen-3-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 196.06703 Da
Monoisotopic Mass: 0.4
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]+	197.07431	142.6
[M+Na]+	219.05625	148.5
[M-H]-	195.05975	144.8
[M+NH4]+	214.10085	160.5
[M+K]+	235.03019	145.4
[M+H-H2O]+	179.06429	135.4
[M+HCOO]-	241.06523	155.5
[M+CH3COO]-	255.08088	153.8
[M+Na-2H]-	217.04170	142.8
[M]+	196.06648	138.1
[M]-	196.06758	138.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe