CID 176407

4-(2-[7-amino-2-(2-furyl)[1,2,4]triazolo[2,3-a][1,3,5]triazin-5-ylamino]ethyl)phenol

Structural Information

Molecular Formula
C16H15N7O2
SMILES
C1=COC(=C1)C2=NN3C(=NC(=NC3=N2)NCCC4=CC=C(C=C4)O)N
InChI
InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
InChIKey
PWTBZOIUWZOPFT-UHFFFAOYSA-N
Compound name
4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

445
References

731
Patents

337.12872 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.13600 173.8
[M+Na]+ 360.11794 184.2
[M-H]- 336.12144 179.3
[M+NH4]+ 355.16254 182.4
[M+K]+ 376.09188 178.8
[M+H-H2O]+ 320.12598 163.2
[M+HCOO]- 382.12692 194.3
[M+CH3COO]- 396.14257 184.2
[M+Na-2H]- 358.10339 178.8
[M]+ 337.12817 176.5
[M]- 337.12927 176.5
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