CID 165927391

2680828-92-4

Structural Information

Molecular Formula
C10H12BrN5O2
SMILES
CC(C)(C)OC(=O)NC1=NC=NC2=NNC(=C21)Br
InChI
InChI=1S/C10H12BrN5O2/c1-10(2,3)18-9(17)14-7-5-6(11)15-16-8(5)13-4-12-7/h4H,1-3H3,(H2,12,13,14,15,16,17)
InChIKey
CXIKLWONYBAGLU-UHFFFAOYSA-N
Compound name
tert-butyl N-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.01743 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.02471 160.3
[M+Na]+ 336.00665 173.3
[M-H]- 312.01015 162.4
[M+NH4]+ 331.05125 176.0
[M+K]+ 351.98059 161.7
[M+H-H2O]+ 296.01469 158.7
[M+HCOO]- 358.01563 176.8
[M+CH3COO]- 372.03128 199.2
[M+Na-2H]- 333.99210 168.8
[M]+ 313.01688 181.0
[M]- 313.01798 181.0
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.