CID 44551660

1080622-86-1

Structural Information

Molecular Formula
C17H15N7O2
SMILES
COC1=C(C=C2C(=C1)C(=NC=N2)N3C(=NC(=N3)C4=CC=CC=N4)N)OC
InChI
InChI=1S/C17H15N7O2/c1-25-13-7-10-12(8-14(13)26-2)20-9-21-16(10)24-17(18)22-15(23-24)11-5-3-4-6-19-11/h3-9H,1-2H3,(H2,18,22,23)
InChIKey
ILBRKJBKDGCSCB-UHFFFAOYSA-N
Compound name
2-(6,7-dimethoxyquinazolin-4-yl)-5-pyridin-2-yl-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

60
Patents

349.12872 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.13600 183.6
[M+Na]+ 372.11794 195.7
[M-H]- 348.12144 187.9
[M+NH4]+ 367.16254 190.8
[M+K]+ 388.09188 188.6
[M+H-H2O]+ 332.12598 171.2
[M+HCOO]- 394.12692 202.3
[M+CH3COO]- 408.14257 193.5
[M+Na-2H]- 370.10339 189.3
[M]+ 349.12817 187.9
[M]- 349.12927 187.9
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