CID 52949913

Chembl1254354

Structural Information

Molecular Formula
C16H13N5O2
SMILES
COC1=CC=C(C=C1)CN2C3=NC=NC(=C3N=N2)C4=CC=CO4
InChI
InChI=1S/C16H13N5O2/c1-22-12-6-4-11(5-7-12)9-21-16-15(19-20-21)14(17-10-18-16)13-3-2-8-23-13/h2-8,10H,9H2,1H3
InChIKey
MJIHNSHGZCLBGJ-UHFFFAOYSA-N
Compound name
7-(furan-2-yl)-3-[(4-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

307.10693 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.11421 168.1
[M+Na]+ 330.09615 179.9
[M-H]- 306.09965 174.5
[M+NH4]+ 325.14075 179.1
[M+K]+ 346.07009 175.6
[M+H-H2O]+ 290.10419 157.2
[M+HCOO]- 352.10513 188.3
[M+CH3COO]- 366.12078 180.0
[M+Na-2H]- 328.08160 172.8
[M]+ 307.10638 173.9
[M]- 307.10748 173.9
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