CID 19754807

1-(thiophen-2-yl)cyclohexane-1-carbonitrile

Structural Information

Molecular Formula

C₁₁H₁₃NS

SMILES

C1CCC(CC1)(C#N)C2=CC=CS2

InChI

InChI=1S/C11H13NS/c12-9-11(6-2-1-3-7-11)10-5-4-8-13-10/h4-5,8H,1-3,6-7H2

InChIKey

KTEMQFYJEQOWLW-UHFFFAOYSA-N

Compound name

1-thiophen-2-ylcyclohexane-1-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 191.07687 Da
Monoisotopic Mass: 3.3
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]+	192.084146	148.0
[M+Na]+	214.066088	158.0
[M-H]-	190.069594	154.2
[M+NH4]+	209.110693	169.5
[M+K]+	230.040028	152.4
[M+H-H2O]+	174.074130	136.2
[M+HCOO]-	236.075071	161.9
[M+CH3COO]-	250.090721	159.6
[M+Na-2H]-	212.051536	150.1
[M]+	191.07632142	141.0
[M]-	191.07741858	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe