CID 16727925

5-[(6-bromo-2-pyridyl)amino]-3-oxo-isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C9H5BrN4OS
SMILES
C1=CC(=NC(=C1)Br)NC2=C(C(=O)NS2)C#N
InChI
InChI=1S/C9H5BrN4OS/c10-6-2-1-3-7(12-6)13-9-5(4-11)8(15)14-16-9/h1-3H,(H,12,13)(H,14,15)
InChIKey
DUVVCZHRBAQANR-UHFFFAOYSA-N
Compound name
5-[(6-bromo-2-pyridinyl)amino]-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.93674 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.94402 148.2
[M+Na]+ 318.92596 163.6
[M-H]- 294.92946 152.6
[M+NH4]+ 313.97056 164.5
[M+K]+ 334.89990 150.3
[M+H-H2O]+ 278.93400 140.1
[M+HCOO]- 340.93494 163.8
[M+CH3COO]- 354.95059 160.9
[M+Na-2H]- 316.91141 152.4
[M]+ 295.93619 160.5
[M]- 295.93729 160.5
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.