CID 129844609

2518265-88-6

Structural Information

Molecular Formula

C₁₂H₁₇NOS

SMILES

CCC(C(=O)C1=CC=CS1)N2CCCC2

InChI

InChI=1S/C12H17NOS/c1-2-10(13-7-3-4-8-13)12(14)11-6-5-9-15-11/h5-6,9-10H,2-4,7-8H2,1H3

InChIKey

NGVNNJYFJYTCCO-UHFFFAOYSA-N

Compound name

2-pyrrolidin-1-yl-1-thiophen-2-ylbutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 223.10309 Da
Monoisotopic Mass: 3.1
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]+	224.110366	154.5
[M+Na]+	246.092308	160.3
[M-H]-	222.095814	159.8
[M+NH4]+	241.136913	175.3
[M+K]+	262.066248	158.4
[M+H-H2O]+	206.100350	148.0
[M+HCOO]-	268.101291	170.4
[M+CH3COO]-	282.116941	186.3
[M+Na-2H]-	244.077756	151.0
[M]+	223.10254142	154.4
[M]-	223.10363858	154.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.