CID 43154807

1100365-45-4

Structural Information

Molecular Formula
C9H11ClN4
SMILES
CC(C)(C)N1C2=C(C=N1)C(=NC=N2)Cl
InChI
InChI=1S/C9H11ClN4/c1-9(2,3)14-8-6(4-13-14)7(10)11-5-12-8/h4-5H,1-3H3
InChIKey
BVJFFNHUTCJYSS-UHFFFAOYSA-N
Compound name
1-tert-butyl-4-chloropyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

210.06723 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.07451 146.2
[M+Na]+ 233.05645 159.1
[M-H]- 209.05995 146.2
[M+NH4]+ 228.10105 164.0
[M+K]+ 249.03039 154.5
[M+H-H2O]+ 193.06449 138.4
[M+HCOO]- 255.06543 160.9
[M+CH3COO]- 269.08108 159.3
[M+Na-2H]- 231.04190 154.1
[M]+ 210.06668 150.9
[M]- 210.06778 150.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe