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: 27
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]+	242.063416	151.7
[M+Na]+	264.045358	160.0
[M-H]-	240.048864	160.0
[M+NH4]+	259.089963	170.1
[M+K]+	280.019298	155.1
[M+H-H2O]+	224.053400	144.0
[M+HCOO]-	286.054341	174.2
[M+CH3COO]-	300.069991	194.0
[M+Na-2H]-	262.030806	156.9
[M]+	241.05559142	154.5
[M]-	241.05668858	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe