CID 141004

4-butylphenyl isothiocyanate

Structural Information

Molecular Formula

C₁₁H₁₃NS

SMILES

CCCCC1=CC=C(C=C1)N=C=S

InChI

InChI=1S/C11H13NS/c1-2-3-4-10-5-7-11(8-6-10)12-9-13/h5-8H,2-4H2,1H3

InChIKey

PXVPXJHMTUKENZ-UHFFFAOYSA-N

Compound name

1-butyl-4-isothiocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 90
Patents: 191.07687 Da
Monoisotopic Mass: 5.4
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]+	192.08415	142.6
[M+Na]+	214.06609	155.3
[M+NH4]+	209.11069	152.1
[M+K]+	230.04003	144.8
[M-H]-	190.06959	146.5
[M+Na-2H]-	212.05154	149.8
[M]+	191.07632	146.0
[M]-	191.07742	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe