CID 14950093

4-(tert-butylsulfanyl)benzonitrile

Structural Information

Molecular Formula

C₁₁H₁₃NS

SMILES

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

InChI

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

InChIKey

CJZBMYCTJNARBE-UHFFFAOYSA-N

Compound name

4-tert-butylsulfanylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 191.07687 Da
Monoisotopic Mass: 3.1
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	148.3
[M+Na]+	214.066088	158.8
[M-H]-	190.069594	152.7
[M+NH4]+	209.110693	167.2
[M+K]+	230.040028	155.5
[M+H-H2O]+	174.074130	136.7
[M+HCOO]-	236.075071	162.4
[M+CH3COO]-	250.090721	195.3
[M+Na-2H]-	212.051536	151.5
[M]+	191.07632142	145.8
[M]-	191.07741858	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe