CID 79267

5339-39-9

Structural Information

Molecular Formula

C₁₄H₉N₃S₂

SMILES

C1=CC(=CC=C1NC2=CC=C(C=C2)SC#N)SC#N

InChI

InChI=1S/C14H9N3S2/c15-9-18-13-5-1-11(2-6-13)17-12-3-7-14(8-4-12)19-10-16/h1-8,17H

InChIKey

DMKMFHSGKUDHOD-UHFFFAOYSA-N

Compound name

[4-(4-thiocyanatoanilino)phenyl] thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 283.0238 Da
Monoisotopic Mass: 4.6
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]+	284.03108	170.1
[M+Na]+	306.01302	179.3
[M+NH4]+	301.05762	171.9
[M+K]+	321.98696	166.2
[M-H]-	282.01652	163.1
[M+Na-2H]-	303.99847	171.7
[M]+	283.02325	168.9
[M]-	283.02435	168.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.