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[5,4-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]+ 423.915206 164.6
[M+Na]+ 445.897148 172.3
[M-H]- 421.900654 162.7
[M+NH4]+ 440.941753 178.2
[M+K]+ 461.871088 167.4
[M+H-H2O]+ 405.905190 160.4
[M+HCOO]- 467.906131 177.8
[M+CH3COO]- 481.921781 207.6
[M+Na-2H]- 443.882596 160.7
[M]+ 422.90738142 184.3
[M]- 422.90847858 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.