CID 23065

3,4-dichlorophenyl isothiocyanate

Structural Information

Molecular Formula

C₇H₃Cl₂NS

SMILES

C1=CC(=C(C=C1N=C=S)Cl)Cl

InChI

InChI=1S/C7H3Cl2NS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H

InChIKey

OSBIEFWIIINTNJ-UHFFFAOYSA-N

Compound name

1,2-dichloro-4-isothiocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 431
Patents: 202.93633 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]+	203.943606	135.3
[M+Na]+	225.925548	146.7
[M-H]-	201.929054	140.7
[M+NH4]+	220.970153	157.1
[M+K]+	241.899488	140.8
[M+H-H2O]+	185.933590	131.8
[M+HCOO]-	247.934531	148.3
[M+CH3COO]-	261.950181	185.0
[M+Na-2H]-	223.910996	139.2
[M]+	202.93578142	139.7
[M]-	202.93687858	139.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe