CID 130362887

Schembl19279675

Structural Information

Molecular Formula
C8H5BrN4
SMILES
C#CC1=C2C(=NC=NN2C(=C1)Br)N
InChI
InChI=1S/C8H5BrN4/c1-2-5-3-6(9)13-7(5)8(10)11-4-12-13/h1,3-4H,(H2,10,11,12)
InChIKey
AIQWWMOHDOQCHD-UHFFFAOYSA-N
Compound name
7-bromo-5-ethynylpyrrolo[2,1-f][1,2,4]triazin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

235.96976 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.97704 137.9
[M+Na]+ 258.95898 154.2
[M-H]- 234.96248 138.2
[M+NH4]+ 254.00358 155.5
[M+K]+ 274.93292 141.1
[M+H-H2O]+ 218.96702 129.8
[M+HCOO]- 280.96796 155.2
[M+CH3COO]- 294.98361 151.0
[M+Na-2H]- 256.94443 144.8
[M]+ 235.96921 149.7
[M]- 235.97031 149.7
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

patents stripe