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]+ 353.135676 184.0
[M+Na]+ 375.117618 198.0
[M-H]- 351.121124 186.6
[M+NH4]+ 370.162223 194.3
[M+K]+ 391.091558 191.3
[M+H-H2O]+ 335.125660 174.3
[M+HCOO]- 397.126601 201.1
[M+CH3COO]- 411.142251 194.6
[M+Na-2H]- 373.103066 185.7
[M]+ 352.12785142 191.6
[M]- 352.12894858 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