CID 3077744

135445-93-1

Structural Information

Molecular Formula
C18H18N6O3
SMILES
CCCN1C2=C(C3=NN=C(N3C1=O)C4=CC=C(C=C4)C(=O)OC)N(C=N2)C
InChI
InChI=1S/C18H18N6O3/c1-4-9-23-15-13(22(2)10-19-15)16-21-20-14(24(16)18(23)26)11-5-7-12(8-6-11)17(25)27-3/h5-8,10H,4,9H2,1-3H3
InChIKey
SNUAZYOYFIAUDS-UHFFFAOYSA-N
Compound name
methyl 4-(9-methyl-5-oxo-6-propyl-[1,2,4]triazolo[3,4-f]purin-3-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

366.14404 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.15132 186.1
[M+Na]+ 389.13326 201.9
[M+NH4]+ 384.17786 190.7
[M+K]+ 405.10720 199.7
[M-H]- 365.13676 186.5
[M+Na-2H]- 387.11871 191.2
[M]+ 366.14349 188.4
[M]- 366.14459 188.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe