CID 96152

4-chlorobenzyl thiocyanate

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CSC#N)Cl

InChI

InChI=1S/C8H6ClNS/c9-8-3-1-7(2-4-8)5-11-6-10/h1-4H,5H2

InChIKey

LCVXZQSGKZLSOR-UHFFFAOYSA-N

Compound name

(4-chlorophenyl)methyl thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 182.99095 Da
Monoisotopic Mass: 2.6
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]+	183.99823	137.8
[M+Na]+	205.98017	150.0
[M-H]-	181.98367	142.3
[M+NH4]+	201.02477	157.7
[M+K]+	221.95411	145.0
[M+H-H2O]+	165.98821	127.3
[M+HCOO]-	227.98915	150.1
[M+CH3COO]-	242.00480	190.9
[M+Na-2H]-	203.96562	141.8
[M]+	182.99040	136.6
[M]-	182.99150	136.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe