CID 43542730

1-(3-bromophenyl)-4-chloro-6-methyl-1h-pyrazolo[3,4-d]pyrimidine

Structural Information

Molecular Formula
C12H8BrClN4
SMILES
CC1=NC2=C(C=NN2C3=CC(=CC=C3)Br)C(=N1)Cl
InChI
InChI=1S/C12H8BrClN4/c1-7-16-11(14)10-6-15-18(12(10)17-7)9-4-2-3-8(13)5-9/h2-6H,1H3
InChIKey
JYOAZOBBWXPAOU-UHFFFAOYSA-N
Compound name
1-(3-bromophenyl)-4-chloro-6-methylpyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.9621 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.96938 158.5
[M+Na]+ 344.95132 175.5
[M-H]- 320.95482 164.7
[M+NH4]+ 339.99592 175.7
[M+K]+ 360.92526 161.5
[M+H-H2O]+ 304.95936 156.6
[M+HCOO]- 366.96030 173.4
[M+CH3COO]- 380.97595 173.2
[M+Na-2H]- 342.93677 166.3
[M]+ 321.96155 181.7
[M]- 321.96265 181.7
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

No patent data available for this compound.