CID 15955002

Schembl6264370

Structural Information

Molecular Formula
C21H17ClN6
SMILES
C1=CC=C2C(=C1)C(=CN2)CCNC3=C4C=NN(C4=NC=N3)C5=CC=CC=C5Cl
InChI
InChI=1S/C21H17ClN6/c22-17-6-2-4-8-19(17)28-21-16(12-27-28)20(25-13-26-21)23-10-9-14-11-24-18-7-3-1-5-15(14)18/h1-8,11-13,24H,9-10H2,(H,23,25,26)
InChIKey
ZZEWYLMBUGGSGW-UHFFFAOYSA-N
Compound name
1-(2-chlorophenyl)-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

388.12033 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.12761 188.6
[M+Na]+ 411.10955 200.7
[M-H]- 387.11305 193.9
[M+NH4]+ 406.15415 198.7
[M+K]+ 427.08349 190.4
[M+H-H2O]+ 371.11759 176.8
[M+HCOO]- 433.11853 203.6
[M+CH3COO]- 447.13418 198.2
[M+Na-2H]- 409.09500 193.5
[M]+ 388.11978 193.3
[M]- 388.12088 193.3
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