CID 15955012

Schembl6267538

Structural Information

Molecular Formula
C21H19F2N5
SMILES
CCCCC1=CC=C(C=C1)NC2=C3C=NN(C3=NC=N2)C4=C(C=C(C=C4)F)F
InChI
InChI=1S/C21H19F2N5/c1-2-3-4-14-5-8-16(9-6-14)27-20-17-12-26-28(21(17)25-13-24-20)19-10-7-15(22)11-18(19)23/h5-13H,2-4H2,1H3,(H,24,25,27)
InChIKey
ZCSKYBVELAYPHY-UHFFFAOYSA-N
Compound name
N-(4-butylphenyl)-1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

379.16086 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.16814 191.0
[M+Na]+ 402.15008 201.9
[M-H]- 378.15358 194.7
[M+NH4]+ 397.19468 200.0
[M+K]+ 418.12402 192.6
[M+H-H2O]+ 362.15812 177.0
[M+HCOO]- 424.15906 209.4
[M+CH3COO]- 438.17471 200.2
[M+Na-2H]- 400.13553 194.3
[M]+ 379.16031 192.1
[M]- 379.16141 192.1
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