CID 15955011

Schembl6266725

Structural Information

Molecular Formula
C21H16F2N6
SMILES
C1=CC=C2C(=C1)C(=CN2)CCNC3=C4C=NN(C4=NC=N3)C5=C(C=C(C=C5)F)F
InChI
InChI=1S/C21H16F2N6/c22-14-5-6-19(17(23)9-14)29-21-16(11-28-29)20(26-12-27-21)24-8-7-13-10-25-18-4-2-1-3-15(13)18/h1-6,9-12,25H,7-8H2,(H,24,26,27)
InChIKey
SJAUDKGOZWQILY-UHFFFAOYSA-N
Compound name
1-(2,4-difluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

390.14044 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.14772 188.1
[M+Na]+ 413.12966 200.6
[M-H]- 389.13316 191.7
[M+NH4]+ 408.17426 197.5
[M+K]+ 429.10360 190.2
[M+H-H2O]+ 373.13770 175.0
[M+HCOO]- 435.13864 205.8
[M+CH3COO]- 449.15429 197.4
[M+Na-2H]- 411.11511 191.7
[M]+ 390.13989 189.4
[M]- 390.14099 189.4
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