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 178.6
[M+Na]+ 346.13866 193.4
[M-H]- 322.14216 182.0
[M+NH4]+ 341.18326 190.7
[M+K]+ 362.11260 186.0
[M+H-H2O]+ 306.14670 168.4
[M+HCOO]- 368.14764 198.6
[M+CH3COO]- 382.16329 190.0
[M+Na-2H]- 344.12411 181.9
[M]+ 323.14889 184.9
[M]- 323.14999 184.9
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