CID 135408785

38065-07-5

Structural Information

Molecular Formula
C11H8N6O3
SMILES
C1=CC(=CC=C1C(=O)O)N2N=C3C(=O)NC(=NC3=N2)N
InChI
InChI=1S/C11H8N6O3/c12-11-13-8-7(9(18)14-11)15-17(16-8)6-3-1-5(2-4-6)10(19)20/h1-4H,(H,19,20)(H3,12,13,14,16,18)
InChIKey
KSUYFZWDGGARJN-UHFFFAOYSA-N
Compound name
4-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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

No literature data available for this compound.

Patent stripe

patents stripe