CID 3077764

Benzoic acid, 4-(6,9-dihydro-9-methyl-5-oxo-6-propyl-5h-1,2,4-triazolo(3,4-i)purin-3-yl)-

Structural Information

Molecular Formula
C17H16N6O3
SMILES
CCCN1C2=C(C3=NN=C(N3C1=O)C4=CC=C(C=C4)C(=O)O)N(C=N2)C
InChI
InChI=1S/C17H16N6O3/c1-3-8-22-14-12(21(2)9-18-14)15-20-19-13(23(15)17(22)26)10-4-6-11(7-5-10)16(24)25/h4-7,9H,3,8H2,1-2H3,(H,24,25)
InChIKey
IZODDGVOHJYEDG-UHFFFAOYSA-N
Compound name
4-(9-methyl-5-oxo-6-propyl-[1,2,4]triazolo[3,4-f]purin-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

352.1284 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13568 184.0
[M+Na]+ 375.11762 198.0
[M-H]- 351.12112 186.6
[M+NH4]+ 370.16222 194.3
[M+K]+ 391.09156 191.3
[M+H-H2O]+ 335.12566 174.3
[M+HCOO]- 397.12660 201.1
[M+CH3COO]- 411.14225 194.6
[M+Na-2H]- 373.10307 185.7
[M]+ 352.12785 191.6
[M]- 352.12895 191.6
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