CID 140257

17608-10-5

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CCN=C=S)Cl

InChI

InChI=1S/C9H8ClNS/c10-9-3-1-8(2-4-9)5-6-11-7-12/h1-4H,5-6H2

InChIKey

MRJJYUJULSZFDV-UHFFFAOYSA-N

Compound name

1-chloro-4-(2-isothiocyanatoethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 72
Patents: 197.00659 Da
Monoisotopic Mass: 4.1
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]+	198.01387	138.0
[M+Na]+	219.99581	147.5
[M-H]-	195.99931	143.4
[M+NH4]+	215.04041	159.5
[M+K]+	235.96975	142.4
[M+H-H2O]+	180.00385	133.0
[M+HCOO]-	242.00479	155.5
[M+CH3COO]-	256.02044	185.2
[M+Na-2H]-	217.98126	142.4
[M]+	197.00604	141.9
[M]-	197.00714	141.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.