CID 11745456

4-(butan-2-ylsulfanyl)benzonitrile

Structural Information

Molecular Formula

C₁₁H₁₃NS

SMILES

CCC(C)SC1=CC=C(C=C1)C#N

InChI

InChI=1S/C11H13NS/c1-3-9(2)13-11-6-4-10(8-12)5-7-11/h4-7,9H,3H2,1-2H3

InChIKey

YZHQPTUFAUXWOY-UHFFFAOYSA-N

Compound name

4-butan-2-ylsulfanylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 191.07687 Da
Monoisotopic Mass: 3.5
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	145.1
[M+Na]+	214.066088	155.0
[M-H]-	190.069594	149.2
[M+NH4]+	209.110693	163.7
[M+K]+	230.040028	151.5
[M+H-H2O]+	174.074130	133.1
[M+HCOO]-	236.075071	159.6
[M+CH3COO]-	250.090721	196.3
[M+Na-2H]-	212.051536	147.0
[M]+	191.07632142	142.5
[M]-	191.07741858	142.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.