CID 71299070

Tert-butyl 3-bromo-5-iodo-1h-pyrazolo[3,4-b]pyridine-1-carboxylate

Structural Information

Molecular Formula
C11H11BrIN3O2
SMILES
CC(C)(C)OC(=O)N1C2=C(C=C(C=N2)I)C(=N1)Br
InChI
InChI=1S/C11H11BrIN3O2/c1-11(2,3)18-10(17)16-9-7(8(12)15-16)4-6(13)5-14-9/h4-5H,1-3H3
InChIKey
ZJYGWJIOZGJLEC-UHFFFAOYSA-N
Compound name
tert-butyl 3-bromo-5-iodopyrazolo[3,4-b]pyridine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.90793 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.91521 164.6
[M+Na]+ 445.89715 172.3
[M-H]- 421.90065 162.7
[M+NH4]+ 440.94175 178.2
[M+K]+ 461.87109 167.4
[M+H-H2O]+ 405.90519 160.4
[M+HCOO]- 467.90613 177.8
[M+CH3COO]- 481.92178 207.6
[M+Na-2H]- 443.88260 160.7
[M]+ 422.90738 184.3
[M]- 422.90848 184.3
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.