CID 49767295

Schembl6264522

Structural Information

Molecular Formula
C21H18N6
SMILES
CC1=CC(=C(C=C1)N2C3=NC=NC(=C3C=N2)NC4=CC5=C(C=C4)NC=C5)C
InChI
InChI=1S/C21H18N6/c1-13-3-6-19(14(2)9-13)27-21-17(11-25-27)20(23-12-24-21)26-16-4-5-18-15(10-16)7-8-22-18/h3-12,22H,1-2H3,(H,23,24,26)
InChIKey
PNRKETDZIGWNRU-UHFFFAOYSA-N
Compound name
1-(2,4-dimethylphenyl)-N-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

354.1593 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.16658 184.1
[M+Na]+ 377.14852 196.6
[M-H]- 353.15202 190.4
[M+NH4]+ 372.19312 195.1
[M+K]+ 393.12246 187.2
[M+H-H2O]+ 337.15656 173.1
[M+HCOO]- 399.15750 203.9
[M+CH3COO]- 413.17315 194.6
[M+Na-2H]- 375.13397 188.8
[M]+ 354.15875 187.2
[M]- 354.15985 187.2
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