CID 135460974

3-(5-amino-7-hydroxy-(1,2,3)triazolo(4,5-d)pyrimidin-2-yl)benzoic acid

Structural Information

Molecular Formula
C11H8N6O3
SMILES
C1=CC(=CC(=C1)N2N=C3C(=O)NC(=NC3=N2)N)C(=O)O
InChI
InChI=1S/C11H8N6O3/c12-11-13-8-7(9(18)14-11)15-17(16-8)6-3-1-2-5(4-6)10(19)20/h1-4H,(H,19,20)(H3,12,13,14,16,18)
InChIKey
KNLLRZNGRRRPEW-UHFFFAOYSA-N
Compound name
3-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

272.0658 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.07308 159.0
[M+Na]+ 295.05502 171.0
[M-H]- 271.05852 159.3
[M+NH4]+ 290.09962 169.5
[M+K]+ 311.02896 164.9
[M+H-H2O]+ 255.06306 149.7
[M+HCOO]- 317.06400 176.9
[M+CH3COO]- 331.07965 169.8
[M+Na-2H]- 293.04047 164.6
[M]+ 272.06525 159.2
[M]- 272.06635 159.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe