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 188.4
[M+Na]+ 389.13326 202.5
[M-H]- 365.13676 192.1
[M+NH4]+ 384.17786 198.9
[M+K]+ 405.10720 196.3
[M+H-H2O]+ 349.14130 178.1
[M+HCOO]- 411.14224 206.6
[M+CH3COO]- 425.15789 199.2
[M+Na-2H]- 387.11871 189.9
[M]+ 366.14349 197.9
[M]- 366.14459 197.9
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