CID 4460274

5-bromo-6-isothiocyanatoquinoxaline

Structural Information

Molecular Formula

C₉H₄BrN₃S

SMILES

C1=CC2=NC=CN=C2C(=C1N=C=S)Br

InChI

InChI=1S/C9H4BrN3S/c10-8-6(13-5-14)1-2-7-9(8)12-4-3-11-7/h1-4H

InChIKey

CRNMXQMOFAYYEX-UHFFFAOYSA-N

Compound name

5-bromo-6-isothiocyanatoquinoxaline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 153
Patents: 264.93094 Da
Monoisotopic Mass: 3.3
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]+	265.93822	134.7
[M+Na]+	287.92016	140.1
[M+NH4]+	282.96476	140.4
[M+K]+	303.89410	137.4
[M-H]-	263.92366	136.5
[M+Na-2H]-	285.90561	140.2
[M]+	264.93039	135.3
[M]-	264.93149	135.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe