CID 82034

2,6-dichlorobenzyl thiocyanate

Structural Information

Molecular Formula

C₈H₅Cl₂NS

SMILES

C1=CC(=C(C(=C1)Cl)CSC#N)Cl

InChI

InChI=1S/C8H5Cl2NS/c9-7-2-1-3-8(10)6(7)4-12-5-11/h1-3H,4H2

InChIKey

IBWINXSTXHFYMY-UHFFFAOYSA-N

Compound name

(2,6-dichlorophenyl)methyl thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 216.95198 Da
Monoisotopic Mass: 3.7
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]+	217.95926	143.1
[M+Na]+	239.94120	156.3
[M-H]-	215.94470	147.4
[M+NH4]+	234.98580	162.3
[M+K]+	255.91514	150.1
[M+H-H2O]+	199.94924	133.7
[M+HCOO]-	261.95018	150.9
[M+CH3COO]-	275.96583	196.1
[M+Na-2H]-	237.92665	145.8
[M]+	216.95143	143.0
[M]-	216.95253	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe