CID 63278574

1405704-66-6

Structural Information

Molecular Formula
C12H8Cl2N4
SMILES
C1=CC(=CC(=C1)Cl)CN2C3=C(C=N2)C(=NC=N3)Cl
InChI
InChI=1S/C12H8Cl2N4/c13-9-3-1-2-8(4-9)6-18-12-10(5-17-18)11(14)15-7-16-12/h1-5,7H,6H2
InChIKey
QWSYPLRBASSYPM-UHFFFAOYSA-N
Compound name
4-chloro-1-[(3-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.0126 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.019876 157.3
[M+Na]+ 301.001818 170.7
[M-H]- 277.005324 159.3
[M+NH4]+ 296.046423 172.1
[M+K]+ 316.975758 163.2
[M+H-H2O]+ 261.009860 147.3
[M+HCOO]- 323.010801 168.5
[M+CH3COO]- 337.026451 169.2
[M+Na-2H]- 298.987266 163.5
[M]+ 278.01205142 162.4
[M]- 278.01314858 162.4
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.