CID 12066449

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

Structural Information

Molecular Formula
C5H2Cl2N4
SMILES
C1=NNC2=C1C(=NC(=N2)Cl)Cl
InChI
InChI=1S/C5H2Cl2N4/c6-3-2-1-8-11-4(2)10-5(7)9-3/h1H,(H,8,9,10,11)
InChIKey
CTYPROOLWJDUTA-UHFFFAOYSA-N
Compound name
4,6-dichloro-1H-pyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

704
Patents

187.96565 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.97293 130.7
[M+Na]+ 210.95487 144.5
[M-H]- 186.95837 128.6
[M+NH4]+ 205.99947 148.7
[M+K]+ 226.92881 138.5
[M+H-H2O]+ 170.96291 123.3
[M+HCOO]- 232.96385 141.6
[M+CH3COO]- 246.97950 143.8
[M+Na-2H]- 208.94032 138.8
[M]+ 187.96510 133.4
[M]- 187.96620 133.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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