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: 77
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	149.0
[M+Na]+	248.05044	163.5
[M+NH4]+	243.09504	159.3
[M+K]+	264.02438	152.5
[M-H]-	224.05394	155.5
[M+Na-2H]-	246.03589	159.9
[M]+	225.06067	153.6
[M]-	225.06177	153.6

Literature stripe

literature stripe

Patent stripe

patents stripe