CID 120905

1756-03-2

Structural Information

Molecular Formula

C₁₈H₁₉NOS

SMILES

C1CCN(C1)CC#CC(C2=CC=CC=C2)(C3=CC=CS3)O

InChI

InChI=1S/C18H19NOS/c20-18(17-10-6-15-21-17,16-8-2-1-3-9-16)11-7-14-19-12-4-5-13-19/h1-3,6,8-10,15,20H,4-5,12-14H2

InChIKey

VIQHMQQISBXSAK-UHFFFAOYSA-N

Compound name

1-phenyl-4-pyrrolidin-1-yl-1-thiophen-2-ylbut-2-yn-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 297.11874 Da
Monoisotopic Mass: 3.0
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]+	298.126016	182.2
[M+Na]+	320.107958	191.2
[M-H]-	296.111464	186.7
[M+NH4]+	315.152563	197.3
[M+K]+	336.081898	183.2
[M+H-H2O]+	280.116000	168.8
[M+HCOO]-	342.116941	191.4
[M+CH3COO]-	356.132591	190.5
[M+Na-2H]-	318.093406	179.2
[M]+	297.11819142	175.1
[M]-	297.11928858	175.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe