CID 3072251

Brn 4878072

Structural Information

Molecular Formula
C11H9ClN6O
SMILES
C1=CC=C(C(=C1)NC2=NC3=C(C=NN3)C(=O)N2N)Cl
InChI
InChI=1S/C11H9ClN6O/c12-7-3-1-2-4-8(7)15-11-16-9-6(5-14-17-9)10(19)18(11)13/h1-5H,13H2,(H2,14,15,16,17)
InChIKey
MQNDIKTUTPUKGM-UHFFFAOYSA-N
Compound name
5-amino-6-(2-chloroanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.05264 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.05992 158.0
[M+Na]+ 299.04186 170.6
[M-H]- 275.04536 160.2
[M+NH4]+ 294.08646 171.3
[M+K]+ 315.01580 163.0
[M+H-H2O]+ 259.04990 148.9
[M+HCOO]- 321.05084 175.5
[M+CH3COO]- 335.06649 169.6
[M+Na-2H]- 297.02731 165.2
[M]+ 276.05209 159.3
[M]- 276.05319 159.3
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

No patent data available for this compound.