CID 144459

1,2-phenylene diisothiocyanate

Structural Information

Molecular Formula

C₈H₄N₂S₂

SMILES

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

InChI

InChI=1S/C8H4N2S2/c11-5-9-7-3-1-2-4-8(7)10-6-12/h1-4H

InChIKey

RPFLVLIPBDQGAQ-UHFFFAOYSA-N

Compound name

1,2-diisothiocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 18
References: 1398
Patents: 191.9816 Da
Monoisotopic Mass: 4.7
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]+	192.98888	139.1
[M+Na]+	214.97082	150.8
[M+NH4]+	210.01542	148.4
[M+K]+	230.94476	139.2
[M-H]-	190.97432	143.3
[M+Na-2H]-	212.95627	145.9
[M]+	191.98105	142.8
[M]-	191.98215	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe