CID 3056250

73604-80-5

Structural Information

Molecular Formula

C₁₂H₁₅NS

SMILES

CC1(CCN(C1)CC#C)C2=CC=CS2

InChI

InChI=1S/C12H15NS/c1-3-7-13-8-6-12(2,10-13)11-5-4-9-14-11/h1,4-5,9H,6-8,10H2,2H3

InChIKey

VBZNDJCQFMQQHT-UHFFFAOYSA-N

Compound name

3-methyl-1-prop-2-ynyl-3-thiophen-2-ylpyrrolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 205.09251 Da
Monoisotopic Mass: 2.5
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]+	206.099786	150.9
[M+Na]+	228.081728	162.5
[M-H]-	204.085234	155.2
[M+NH4]+	223.126333	172.4
[M+K]+	244.055668	156.7
[M+H-H2O]+	188.089770	139.0
[M+HCOO]-	250.090711	163.3
[M+CH3COO]-	264.106361	162.5
[M+Na-2H]-	226.067176	149.7
[M]+	205.09196142	146.2
[M]-	205.09305858	146.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.