CID 12585372

75841-27-9

Structural Information

Molecular Formula
C6H4BrN3O
SMILES
C1=C2C=NNC(=O)N2C(=C1)Br
InChI
InChI=1S/C6H4BrN3O/c7-5-2-1-4-3-8-9-6(11)10(4)5/h1-3H,(H,9,11)
InChIKey
BJXHMNXTYPQURK-UHFFFAOYSA-N
Compound name
6-bromo-3H-pyrrolo[1,2-d][1,2,4]triazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.95377 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.96105 137.9
[M+Na]+ 235.94299 142.4
[M+NH4]+ 230.98759 142.0
[M+K]+ 251.91693 144.0
[M-H]- 211.94649 136.6
[M+Na-2H]- 233.92844 141.0
[M]+ 212.95322 136.8
[M]- 212.95432 136.8
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.