CID 16133

4-bromophenyl isothiocyanate

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C7H4BrNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H

InChIKey

XQACWEBGSZBLRG-UHFFFAOYSA-N

Compound name

1-bromo-4-isothiocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 636
Patents: 212.92477 Da
Monoisotopic Mass: 4.0
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]+	213.93205	123.5
[M+Na]+	235.91399	127.6
[M+NH4]+	230.95859	129.8
[M+K]+	251.88793	125.3
[M-H]-	211.91749	125.8
[M+Na-2H]-	233.89944	129.1
[M]+	212.92422	124.0
[M]-	212.92532	124.0

Literature stripe

literature stripe

Patent stripe

patents stripe