CID 617825

206761-68-4

Structural Information

Molecular Formula

C₁₄H₁₁NOS

SMILES

COC1=C(C=C(C=C1)C2=CC=CC=C2)N=C=S

InChI

InChI=1S/C14H11NOS/c1-16-14-8-7-12(9-13(14)15-10-17)11-5-3-2-4-6-11/h2-9H,1H3

InChIKey

TZRMLJYZKZTEFW-UHFFFAOYSA-N

Compound name

2-isothiocyanato-1-methoxy-4-phenylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 241.05614 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]+	242.06342	151.5
[M+Na]+	264.04536	160.6
[M-H]-	240.04886	160.1
[M+NH4]+	259.08996	170.2
[M+K]+	280.01930	155.8
[M+H-H2O]+	224.05340	144.0
[M+HCOO]-	286.05434	173.9
[M+CH3COO]-	300.06999	195.1
[M+Na-2H]-	262.03081	156.0
[M]+	241.05559	154.6
[M]-	241.05669	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe