CID 130339268

2127109-84-4

Structural Information

Molecular Formula
C20H17N9
SMILES
CN1C=C(C=N1)C2=CN3C(=CC=N3)C(=N2)C4=CN(N=C4)C5(CC(C5)C#N)CC#N
InChI
InChI=1S/C20H17N9/c1-27-11-15(9-24-27)17-13-28-18(2-5-23-28)19(26-17)16-10-25-29(12-16)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3
InChIKey
XPLZTJWZDBFWDE-UHFFFAOYSA-N
Compound name
3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

98
Patents

383.1607 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.16798 169.4
[M+Na]+ 406.14992 178.4
[M-H]- 382.15342 168.9
[M+NH4]+ 401.19452 170.3
[M+K]+ 422.12386 173.8
[M+H-H2O]+ 366.15796 144.7
[M+HCOO]- 428.15890 176.0
[M+CH3COO]- 442.17455 173.1
[M+Na-2H]- 404.13537 167.0
[M]+ 383.16015 168.3
[M]- 383.16125 168.3
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

patents stripe