CID 92133085

3,4,6-trichloro-1h-pyrazolo[3,4-d]pyrimidine

Structural Information

Molecular Formula
C5HCl3N4
SMILES
C12=C(NN=C1N=C(N=C2Cl)Cl)Cl
InChI
InChI=1S/C5HCl3N4/c6-2-1-3(7)11-12-4(1)10-5(8)9-2/h(H,9,10,11,12)
InChIKey
JIXOQQFGNQTINA-UHFFFAOYSA-N
Compound name
3,4,6-trichloro-2H-pyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

221.92668 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.93396 136.8
[M+Na]+ 244.91590 150.9
[M-H]- 220.91940 133.6
[M+NH4]+ 239.96050 153.4
[M+K]+ 260.88984 144.5
[M+H-H2O]+ 204.92394 129.7
[M+HCOO]- 266.92488 141.9
[M+CH3COO]- 280.94053 148.8
[M+Na-2H]- 242.90135 142.9
[M]+ 221.92613 139.4
[M]- 221.92723 139.4
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

patents stripe