CID 141004

1-butyl-4-isothiocyanatobenzene

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: 93
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]+	192.084146	140.1
[M+Na]+	214.066088	148.1
[M-H]-	190.069594	145.3
[M+NH4]+	209.110693	161.0
[M+K]+	230.040028	144.3
[M+H-H2O]+	174.074130	133.8
[M+HCOO]-	236.075071	161.6
[M+CH3COO]-	250.090721	187.4
[M+Na-2H]-	212.051536	144.0
[M]+	191.07632142	142.9
[M]-	191.07741858	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe