CID 3077735

135445-84-0

Structural Information

Molecular Formula
C16H17N7O
SMILES
CCCN1C2=C(C3=NN=C(N3C1=O)C4=CC=CC=C4N)N(C=N2)C
InChI
InChI=1S/C16H17N7O/c1-3-8-22-14-12(21(2)9-18-14)15-20-19-13(23(15)16(22)24)10-6-4-5-7-11(10)17/h4-7,9H,3,8,17H2,1-2H3
InChIKey
GIROFKHYVQPUGV-UHFFFAOYSA-N
Compound name
3-(2-aminophenyl)-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

4
Patents

323.14944 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.15672 175.3
[M+Na]+ 346.13866 191.3
[M+NH4]+ 341.18326 181.1
[M+K]+ 362.11260 188.5
[M-H]- 322.14216 177.2
[M+Na-2H]- 344.12411 181.6
[M]+ 323.14889 178.1
[M]- 323.14999 178.1
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