CID 124881

4-phenylbutyl isothiocyanate

Structural Information

Molecular Formula

C₁₁H₁₃NS

SMILES

C1=CC=C(C=C1)CCCCN=C=S

InChI

InChI=1S/C11H13NS/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2

InChIKey

CCBQOLFAKKAMLD-UHFFFAOYSA-N

Compound name

4-isothiocyanatobutylbenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 8
References: 147
Patents: 191.07687 Da
Monoisotopic Mass: 4.3
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	140.6
[M+Na]+	214.066088	147.7
[M-H]-	190.069594	145.4
[M+NH4]+	209.110693	161.1
[M+K]+	230.040028	143.9
[M+H-H2O]+	174.074130	134.0
[M+HCOO]-	236.075071	162.1
[M+CH3COO]-	250.090721	186.4
[M+Na-2H]-	212.051536	145.2
[M]+	191.07632142	143.0
[M]-	191.07741858	143.0

Literature stripe

literature stripe

Patent stripe

patents stripe