CID 520742

Benzhydryl isothiocyanate

Structural Information

Molecular Formula

C₁₄H₁₁NS

SMILES

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

InChI

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

InChIKey

WDOSFTZMBFYTED-UHFFFAOYSA-N

Compound name

[isothiocyanato(phenyl)methyl]benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 85
Patents: 225.06122 Da
Monoisotopic Mass: 5.0
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]+	226.06850	148.6
[M+Na]+	248.05044	155.7
[M-H]-	224.05394	156.5
[M+NH4]+	243.09504	167.3
[M+K]+	264.02438	150.9
[M+H-H2O]+	208.05848	141.1
[M+HCOO]-	270.05942	169.7
[M+CH3COO]-	284.07507	191.8
[M+Na-2H]-	246.03589	153.3
[M]+	225.06067	148.9
[M]-	225.06177	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe