CID 3003833

6-bromo-4-cinnolinethiol

Structural Information

Molecular Formula
C8H5BrN2S
SMILES
C1=CC2=C(C=C1Br)C(=S)C=NN2
InChI
InChI=1S/C8H5BrN2S/c9-5-1-2-7-6(3-5)8(12)4-10-11-7/h1-4H,(H,11,12)
InChIKey
NRPZTUQPQJQHAV-UHFFFAOYSA-N
Compound name
6-bromo-1H-cinnoline-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.93568 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.942956 129.3
[M+Na]+ 262.924898 144.1
[M-H]- 238.928404 133.7
[M+NH4]+ 257.969503 149.7
[M+K]+ 278.898838 130.6
[M+H-H2O]+ 222.932940 130.2
[M+HCOO]- 284.933881 143.5
[M+CH3COO]- 298.949531 144.8
[M+Na-2H]- 260.910346 138.3
[M]+ 239.93513142 148.2
[M]- 239.93622858 148.2
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

No patent data available for this compound.