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 182.2
[M+Na]+ 375.11762 197.6
[M+NH4]+ 370.16222 186.6
[M+K]+ 391.09156 196.0
[M-H]- 351.12112 182.2
[M+Na-2H]- 373.10307 187.0
[M]+ 352.12785 184.2
[M]- 352.12895 184.2
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