CID 3072255

Brn 4877321

Structural Information

Molecular Formula
C11H9ClN6S
SMILES
C1=CC(=CC=C1NC2=NC3=C(C=NN3)C(=S)N2N)Cl
InChI
InChI=1S/C11H9ClN6S/c12-6-1-3-7(4-2-6)15-11-16-9-8(5-14-17-9)10(19)18(11)13/h1-5H,13H2,(H2,14,15,16,17)
InChIKey
QGYNOGDICWGRJW-UHFFFAOYSA-N
Compound name
5-amino-6-(4-chloroanilino)-1H-pyrazolo[3,4-d]pyrimidine-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.0298 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.03708 160.4
[M+Na]+ 315.01902 174.0
[M-H]- 291.02252 162.9
[M+NH4]+ 310.06362 174.1
[M+K]+ 330.99296 165.0
[M+H-H2O]+ 275.02706 152.8
[M+HCOO]- 337.02800 173.0
[M+CH3COO]- 351.04365 171.9
[M+Na-2H]- 313.00447 164.9
[M]+ 292.02925 162.7
[M]- 292.03035 162.7
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.