CID 3077730

135445-79-3

Structural Information

Molecular Formula
C17H18N6O2
SMILES
CCCN1C2=C(C3=NN=C(N3C1=O)C4=CC(=CC=C4)OC)N(C=N2)C
InChI
InChI=1S/C17H18N6O2/c1-4-8-22-15-13(21(2)10-18-15)16-20-19-14(23(16)17(22)24)11-6-5-7-12(9-11)25-3/h5-7,9-10H,4,8H2,1-3H3
InChIKey
UCYGZZBAQBJXFD-UHFFFAOYSA-N
Compound name
3-(3-methoxyphenyl)-9-methyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

338.1491 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.156376 182.3
[M+Na]+ 361.138318 197.2
[M-H]- 337.141824 185.8
[M+NH4]+ 356.182923 194.2
[M+K]+ 377.112258 190.6
[M+H-H2O]+ 321.146360 171.9
[M+HCOO]- 383.147301 201.6
[M+CH3COO]- 397.162951 193.7
[M+Na-2H]- 359.123766 185.1
[M]+ 338.14855142 191.5
[M]- 338.14964858 191.5
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