CID 58710

101670-65-9

Structural Information

Molecular Formula

C₁₁H₆ClNS

SMILES

C1=CC=C2C(=C1)C(=CC=C2Cl)N=C=S

InChI

InChI=1S/C11H6ClNS/c12-10-5-6-11(13-7-14)9-4-2-1-3-8(9)10/h1-6H

InChIKey

KMDNKLRJLQTHPA-UHFFFAOYSA-N

Compound name

1-chloro-4-isothiocyanatonaphthalene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 218.99095 Da
Monoisotopic Mass: 5.4
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]+	219.99823	141.2
[M+Na]+	241.98017	152.4
[M-H]-	217.98367	147.8
[M+NH4]+	237.02477	163.1
[M+K]+	257.95411	146.3
[M+H-H2O]+	201.98821	136.2
[M+HCOO]-	263.98915	158.1
[M+CH3COO]-	278.00480	155.5
[M+Na-2H]-	239.96562	147.6
[M]+	218.99040	145.4
[M]-	218.99150	145.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe