CID 15954992

Schembl6266073

Structural Information

Molecular Formula
C21H20BrN5
SMILES
CCCCC1=CC=C(C=C1)NC2=C3C=NN(C3=NC=N2)C4=CC=CC=C4Br
InChI
InChI=1S/C21H20BrN5/c1-2-3-6-15-9-11-16(12-10-15)26-20-17-13-25-27(21(17)24-14-23-20)19-8-5-4-7-18(19)22/h4-5,7-14H,2-3,6H2,1H3,(H,23,24,26)
InChIKey
AXMPNRRJJDHDLL-UHFFFAOYSA-N
Compound name
1-(2-bromophenyl)-N-(4-butylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

421.0902 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.09748 191.9
[M+Na]+ 444.07942 203.8
[M-H]- 420.08292 200.2
[M+NH4]+ 439.12402 203.2
[M+K]+ 460.05336 189.1
[M+H-H2O]+ 404.08746 187.3
[M+HCOO]- 466.08840 210.3
[M+CH3COO]- 480.10405 203.1
[M+Na-2H]- 442.06487 198.1
[M]+ 421.08965 212.7
[M]- 421.09075 212.7
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

patents stripe