CID 561446

3-benzyloxyphenyl isothiocyanate

Structural Information

Molecular Formula

C₁₄H₁₁NOS

SMILES

C1=CC=C(C=C1)COC2=CC=CC(=C2)N=C=S

InChI

InChI=1S/C14H11NOS/c17-11-15-13-7-4-8-14(9-13)16-10-12-5-2-1-3-6-12/h1-9H,10H2

InChIKey

QJLFNDXMZQJMDL-UHFFFAOYSA-N

Compound name

1-isothiocyanato-3-phenylmethoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 241.05614 Da
Monoisotopic Mass: 5.2
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]+	242.06342	152.5
[M+Na]+	264.04536	167.3
[M+NH4]+	259.08996	162.3
[M+K]+	280.01930	156.1
[M-H]-	240.04886	158.7
[M+Na-2H]-	262.03081	163.0
[M]+	241.05559	157.0
[M]-	241.05669	157.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe