CID 24886847

3-(6-bromo-2-fluoro-3-{1h-pyrazolo[3,4-b]pyrazin-3-ylmethyl}phenoxy)-5-chlorobenzonitrile

Structural Information

Molecular Formula
C19H10BrClFN5O
SMILES
C1=CC(=C(C(=C1CC2=C3C(=NN2)N=CC=N3)F)OC4=CC(=CC(=C4)C#N)Cl)Br
InChI
InChI=1S/C19H10BrClFN5O/c20-14-2-1-11(7-15-17-19(27-26-15)25-4-3-24-17)16(22)18(14)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)
InChIKey
QGUAKBNBIUEYCD-UHFFFAOYSA-N
Compound name
3-[6-bromo-2-fluoro-3-(2H-pyrazolo[3,4-b]pyrazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

456.97412 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.98140 190.6
[M+Na]+ 479.96334 207.0
[M-H]- 455.96684 192.8
[M+NH4]+ 475.00794 199.3
[M+K]+ 495.93728 189.6
[M+H-H2O]+ 439.97138 179.0
[M+HCOO]- 501.97232 200.8
[M+CH3COO]- 515.98797 199.6
[M+Na-2H]- 477.94879 193.3
[M]+ 456.97357 204.8
[M]- 456.97467 204.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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