CID 178344051

6-bromo-2-(prop-2-yn-1-yl)pyridazin-3(2h)-one

Structural Information

Molecular Formula
C7H5BrN2O
SMILES
C#CCN1C(=O)C=CC(=N1)Br
InChI
InChI=1S/C7H5BrN2O/c1-2-5-10-7(11)4-3-6(8)9-10/h1,3-4H,5H2
InChIKey
CLHDDIWPRACVHU-UHFFFAOYSA-N
Compound name
6-bromo-2-prop-2-ynylpyridazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.95853 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.965806 126.3
[M+Na]+ 234.947748 141.4
[M-H]- 210.951254 127.6
[M+NH4]+ 229.992353 144.1
[M+K]+ 250.921688 130.0
[M+H-H2O]+ 194.955790 119.5
[M+HCOO]- 256.956731 143.7
[M+CH3COO]- 270.972381 191.0
[M+Na-2H]- 232.933196 134.5
[M]+ 211.95798142 138.7
[M]- 211.95907858 138.7
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.