CID 18766915

2-phenylbenzyl isothiocyanate

Structural Information

Molecular Formula

C₁₄H₁₁NS

SMILES

C1=CC=C(C=C1)C2=CC=CC=C2CN=C=S

InChI

InChI=1S/C14H11NS/c16-11-15-10-13-8-4-5-9-14(13)12-6-2-1-3-7-12/h1-9H,10H2

InChIKey

GRVOXMXDKJRDHJ-UHFFFAOYSA-N

Compound name

1-(isothiocyanatomethyl)-2-phenylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 225.06122 Da
Monoisotopic Mass: 4.9
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]+	226.068496	147.8
[M+Na]+	248.050438	156.2
[M-H]-	224.053944	156.1
[M+NH4]+	243.095043	166.9
[M+K]+	264.024378	150.9
[M+H-H2O]+	208.058480	140.4
[M+HCOO]-	270.059421	170.0
[M+CH3COO]-	284.075071	192.0
[M+Na-2H]-	246.035886	152.9
[M]+	225.06067142	149.2
[M]-	225.06176858	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe