CID 2826074

Ns00017471

Structural Information

Molecular Formula

C₁₂H₁₃NOS

SMILES

C1CN2CCC1C(=O)C2=CC3=CSC=C3

InChI

InChI=1S/C12H13NOS/c14-12-10-1-4-13(5-2-10)11(12)7-9-3-6-15-8-9/h3,6-8,10H,1-2,4-5H2

InChIKey

YXFBTPRFLODMDF-UHFFFAOYSA-N

Compound name

2-(thiophen-3-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 219.0718 Da
Monoisotopic Mass: 2.4
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]+	220.079076	144.3
[M+Na]+	242.061018	150.5
[M-H]-	218.064524	143.2
[M+NH4]+	237.105623	168.5
[M+K]+	258.034958	147.0
[M+H-H2O]+	202.069060	140.0
[M+HCOO]-	264.070001	152.7
[M+CH3COO]-	278.085651	155.2
[M+Na-2H]-	240.046466	151.2
[M]+	219.07125142	147.0
[M]-	219.07234858	147.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.