CID 7016323

(r)-(-)-1-(1-naphthyl)ethyl isothiocyanate

Structural Information

Molecular Formula

C₁₃H₁₁NS

SMILES

C[C@H](C1=CC=CC2=CC=CC=C21)N=C=S

InChI

InChI=1S/C13H11NS/c1-10(14-9-15)12-8-4-6-11-5-2-3-7-13(11)12/h2-8,10H,1H3/t10-/m1/s1

InChIKey

PGJWLIIUEIYCSF-SNVBAGLBSA-N

Compound name

1-[(1R)-1-isothiocyanatoethyl]naphthalene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 213.06122 Da
Monoisotopic Mass: 5.1
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]+	214.068496	143.9
[M+Na]+	236.050438	152.2
[M-H]-	212.053944	149.9
[M+NH4]+	231.095043	164.7
[M+K]+	252.024378	147.8
[M+H-H2O]+	196.058480	137.5
[M+HCOO]-	258.059421	163.7
[M+CH3COO]-	272.075071	191.6
[M+Na-2H]-	234.035886	149.3
[M]+	213.06067142	145.7
[M]-	213.06176858	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe