CID 15955007

Schembl6269660

Structural Information

Molecular Formula
C22H17F3N6
SMILES
C1=CC=C2C(=C1)C(=CN2)CCNC3=C4C=NN(C4=NC=N3)C5=CC=CC=C5C(F)(F)F
InChI
InChI=1S/C22H17F3N6/c23-22(24,25)17-6-2-4-8-19(17)31-21-16(12-30-31)20(28-13-29-21)26-10-9-14-11-27-18-7-3-1-5-15(14)18/h1-8,11-13,27H,9-10H2,(H,26,28,29)
InChIKey
HUEQXDOEPFEPNK-UHFFFAOYSA-N
Compound name
N-[2-(1H-indol-3-yl)ethyl]-1-[2-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

422.14667 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.15395 196.0
[M+Na]+ 445.13589 207.5
[M-H]- 421.13939 198.2
[M+NH4]+ 440.18049 204.0
[M+K]+ 461.10983 197.2
[M+H-H2O]+ 405.14393 182.4
[M+HCOO]- 467.14487 210.6
[M+CH3COO]- 481.16052 204.1
[M+Na-2H]- 443.12134 200.3
[M]+ 422.14612 195.7
[M]- 422.14722 195.7
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