CID 42281383

937046-98-5

Structural Information

Molecular Formula
C6H5BrN4
SMILES
C1=C2C(=NC=NN2C(=C1)Br)N
InChI
InChI=1S/C6H5BrN4/c7-5-2-1-4-6(8)9-3-10-11(4)5/h1-3H,(H2,8,9,10)
InChIKey
YGCJBESZJIGDMP-UHFFFAOYSA-N
Compound name
7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

536
Patents

211.96976 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.977036 131.9
[M+Na]+ 234.958978 147.0
[M-H]- 210.962484 136.1
[M+NH4]+ 230.003583 153.2
[M+K]+ 250.932918 135.5
[M+H-H2O]+ 194.967020 130.8
[M+HCOO]- 256.967961 153.8
[M+CH3COO]- 270.983611 147.9
[M+Na-2H]- 232.944426 142.2
[M]+ 211.96921142 151.1
[M]- 211.97030858 151.1
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

patents stripe