CID 71299070

1305325-03-4

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 172.9
[M+Na]+ 445.89715 170.0
[M+NH4]+ 440.94175 172.2
[M+K]+ 461.87109 174.8
[M-H]- 421.90065 165.7
[M+Na-2H]- 443.88260 163.5
[M]+ 422.90738 168.4
[M]- 422.90848 168.4
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

No patent data available for this compound.