CID 15955033

Schembl6270214

Structural Information

Molecular Formula
C21H18BrN5O
SMILES
CC1=CC(=C(C=C1)N2C3=NC=NC(=C3C=N2)NC(=O)CC4=CC=CC=C4Br)C
InChI
InChI=1S/C21H18BrN5O/c1-13-7-8-18(14(2)9-13)27-21-16(11-25-27)20(23-12-24-21)26-19(28)10-15-5-3-4-6-17(15)22/h3-9,11-12H,10H2,1-2H3,(H,23,24,26,28)
InChIKey
YLRMHMMRICDZKW-UHFFFAOYSA-N
Compound name
2-(2-bromophenyl)-N-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

435.06946 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.07674 194.8
[M+Na]+ 458.05868 207.2
[M-H]- 434.06218 203.7
[M+NH4]+ 453.10328 205.6
[M+K]+ 474.03262 193.2
[M+H-H2O]+ 418.06672 190.4
[M+HCOO]- 480.06766 212.6
[M+CH3COO]- 494.08331 206.1
[M+Na-2H]- 456.04413 199.3
[M]+ 435.06891 216.0
[M]- 435.07001 216.0
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

patents stripe