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]+ 240.94296 129.3
[M+Na]+ 262.92490 144.1
[M-H]- 238.92840 133.7
[M+NH4]+ 257.96950 149.7
[M+K]+ 278.89884 130.6
[M+H-H2O]+ 222.93294 130.2
[M+HCOO]- 284.93388 143.5
[M+CH3COO]- 298.94953 144.8
[M+Na-2H]- 260.91035 138.3
[M]+ 239.93513 148.2
[M]- 239.93623 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.