CID 18404

3125-77-7

Structural Information

Molecular Formula

C₈H₄N₂S₂

SMILES

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

InChI

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

InChIKey

BOLANQNHTGVOMY-UHFFFAOYSA-N

Compound name

1,3-diisothiocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 912
Patents: 191.9816 Da
Monoisotopic Mass: 4.8
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	135.8
[M+Na]+	214.97082	145.3
[M-H]-	190.97432	142.3
[M+NH4]+	210.01542	156.8
[M+K]+	230.94476	139.9
[M+H-H2O]+	174.97886	129.1
[M+HCOO]-	236.97980	154.8
[M+CH3COO]-	250.99545	188.1
[M+Na-2H]-	212.95627	139.6
[M]+	191.98105	137.7
[M]-	191.98215	137.7

Literature stripe

literature stripe

Patent stripe

patents stripe