CID 15955004

Schembl6265786

Structural Information

Molecular Formula
C21H20ClN5
SMILES
CCCCC1=CC=C(C=C1)NC2=C3C=NN(C3=NC=N2)C4=CC=CC=C4Cl
InChI
InChI=1S/C21H20ClN5/c1-2-3-6-15-9-11-16(12-10-15)26-20-17-13-25-27(21(17)24-14-23-20)19-8-5-4-7-18(19)22/h4-5,7-14H,2-3,6H2,1H3,(H,23,24,26)
InChIKey
ZHEYAWPVJYLGTQ-UHFFFAOYSA-N
Compound name
N-(4-butylphenyl)-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

377.14072 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.14800 190.9
[M+Na]+ 400.12994 201.4
[M-H]- 376.13344 196.4
[M+NH4]+ 395.17454 200.6
[M+K]+ 416.10388 191.9
[M+H-H2O]+ 360.13798 178.5
[M+HCOO]- 422.13892 206.6
[M+CH3COO]- 436.15457 200.4
[M+Na-2H]- 398.11539 195.5
[M]+ 377.14017 195.5
[M]- 377.14127 195.5
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