CID 29350

3,4-dichlorobenzyl isothiocyanate

Structural Information

Molecular Formula

C₈H₅Cl₂NS

SMILES

C1=CC(=C(C=C1CN=C=S)Cl)Cl

InChI

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

InChIKey

DPSSHXWTNIGVMQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 55
Patents: 216.95198 Da
Monoisotopic Mass: 4.9
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]+	217.959256	139.9
[M+Na]+	239.941198	150.8
[M-H]-	215.944704	145.0
[M+NH4]+	234.985803	161.1
[M+K]+	255.915138	144.6
[M+H-H2O]+	199.949240	136.1
[M+HCOO]-	261.950181	152.5
[M+CH3COO]-	275.965831	187.9
[M+Na-2H]-	237.926646	143.2
[M]+	216.95143142	144.6
[M]-	216.95252858	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe