CID 15954997

Schembl6267962

Structural Information

Molecular Formula
C21H16Cl2N6
SMILES
C1=CC=C2C(=C1)C(=CN2)CCNC3=C4C=NN(C4=NC=N3)C5=C(C=C(C=C5)Cl)Cl
InChI
InChI=1S/C21H16Cl2N6/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
YOAZNJAIGVTPNU-UHFFFAOYSA-N
Compound name
1-(2,4-dichlorophenyl)-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

422.08136 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.08864 195.7
[M+Na]+ 445.07058 208.7
[M-H]- 421.07408 200.2
[M+NH4]+ 440.11518 205.1
[M+K]+ 461.04452 198.0
[M+H-H2O]+ 405.07862 183.7
[M+HCOO]- 467.07956 205.3
[M+CH3COO]- 481.09521 204.6
[M+Na-2H]- 443.05603 198.7
[M]+ 422.08081 201.8
[M]- 422.08191 201.8
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