CID 6453194

55504-22-8

Structural Information

Molecular Formula

C₁₂H₁₅NS

SMILES

C1CCC(CC1)C(C#N)C2=CSC=C2

InChI

InChI=1S/C12H15NS/c13-8-12(11-6-7-14-9-11)10-4-2-1-3-5-10/h6-7,9-10,12H,1-5H2

InChIKey

LGYQFTRQQFYQBS-UHFFFAOYSA-N

Compound name

2-cyclohexyl-2-thiophen-3-ylacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 205.09251 Da
Monoisotopic Mass: 4.0
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]+	206.099786	152.6
[M+Na]+	228.081728	160.8
[M-H]-	204.085234	158.2
[M+NH4]+	223.126333	171.6
[M+K]+	244.055668	155.8
[M+H-H2O]+	188.089770	140.0
[M+HCOO]-	250.090711	165.1
[M+CH3COO]-	264.106361	163.2
[M+Na-2H]-	226.067176	152.0
[M]+	205.09196142	144.9
[M]-	205.09305858	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe