CID 90176299

1770840-43-1

Structural Information

Molecular Formula
C6H5IN4
SMILES
C1=C2C(=NC=NN2C(=C1)I)N
InChI
InChI=1S/C6H5IN4/c7-5-2-1-4-6(8)9-3-10-11(4)5/h1-3H,(H2,8,9,10)
InChIKey
ZEBGLCLVPCOXIV-UHFFFAOYSA-N
Compound name
7-iodopyrrolo[2,1-f][1,2,4]triazin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

265
Patents

259.9559 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.96318 130.6
[M+Na]+ 282.94512 135.5
[M-H]- 258.94862 125.0
[M+NH4]+ 277.98972 145.7
[M+K]+ 298.91906 138.1
[M+H-H2O]+ 242.95316 119.8
[M+HCOO]- 304.95410 149.6
[M+CH3COO]- 318.96975 140.8
[M+Na-2H]- 280.93057 128.0
[M]+ 259.95535 128.8
[M]- 259.95645 128.8
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