CID 140455

2,4-dichlorobenzyl isothiocyanate

Structural Information

Molecular Formula

C₈H₅Cl₂NS

SMILES

C1=CC(=C(C=C1Cl)Cl)CN=C=S

InChI

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

InChIKey

JZHPXEMPVDMDFB-UHFFFAOYSA-N

Compound name

2,4-dichloro-1-(isothiocyanatomethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 216.95198 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]+	217.95926	139.9
[M+Na]+	239.94120	150.8
[M-H]-	215.94470	145.0
[M+NH4]+	234.98580	161.1
[M+K]+	255.91514	144.6
[M+H-H2O]+	199.94924	136.1
[M+HCOO]-	261.95018	152.5
[M+CH3COO]-	275.96583	187.9
[M+Na-2H]-	237.92665	143.2
[M]+	216.95143	144.6
[M]-	216.95253	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe