CID 24779678

4-(2-(1h-imidazol-4-yl)ethylamino)-2-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

Structural Information

Molecular Formula
C17H15N9
SMILES
C1=CC=C(C=C1)NC2=NC3=C(C=NN3C(=N2)NCCC4=CN=CN4)C#N
InChI
InChI=1S/C17H15N9/c18-8-12-9-22-26-15(12)24-16(23-13-4-2-1-3-5-13)25-17(26)20-7-6-14-10-19-11-21-14/h1-5,9-11H,6-7H2,(H,19,21)(H2,20,23,24,25)
InChIKey
IWUUKHQIKFHWIW-UHFFFAOYSA-N
Compound name
2-anilino-4-[2-(1H-imidazol-5-yl)ethylamino]pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

345.14505 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.15233 172.9
[M+Na]+ 368.13427 182.3
[M-H]- 344.13777 172.2
[M+NH4]+ 363.17887 178.8
[M+K]+ 384.10821 173.6
[M+H-H2O]+ 328.14231 153.2
[M+HCOO]- 390.14325 188.0
[M+CH3COO]- 404.15890 179.5
[M+Na-2H]- 366.11972 177.5
[M]+ 345.14450 167.1
[M]- 345.14560 167.1
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