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

160
Patents

264.93094 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.93822 134.7
[M+Na]+ 287.92016 149.4
[M-H]- 263.92366 141.4
[M+NH4]+ 282.96476 155.1
[M+K]+ 303.89410 136.4
[M+H-H2O]+ 247.92820 134.2
[M+HCOO]- 309.92914 152.5
[M+CH3COO]- 323.94479 150.6
[M+Na-2H]- 285.90561 144.7
[M]+ 264.93039 155.9
[M]- 264.93149 155.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe