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 130.7
[M+Na]+ 235.94299 146.4
[M-H]- 211.94649 134.1
[M+NH4]+ 230.98759 151.8
[M+K]+ 251.91693 134.8
[M+H-H2O]+ 195.95103 130.5
[M+HCOO]- 257.95197 151.2
[M+CH3COO]- 271.96762 146.8
[M+Na-2H]- 233.92844 141.1
[M]+ 212.95322 150.4
[M]- 212.95432 150.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.