CID 142616992

6-{4-[(4-cyclopropyl-2-fluorophenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile

Structural Information

Molecular Formula
C20H20FN5O
SMILES
C1CC1C2=CC(=C(C=C2)CC(=O)N3CCN(CC3)C4=NN=C(C=C4)C#N)F
InChI
InChI=1S/C20H20FN5O/c21-18-11-15(14-1-2-14)3-4-16(18)12-20(27)26-9-7-25(8-10-26)19-6-5-17(13-22)23-24-19/h3-6,11,14H,1-2,7-10,12H2
InChIKey
QDOXEUXHHCGQMM-UHFFFAOYSA-N
Compound name
6-[4-[2-(4-cyclopropyl-2-fluorophenyl)acetyl]piperazin-1-yl]pyridazine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

365.1652 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.17248 186.8
[M+Na]+ 388.15442 199.7
[M-H]- 364.15792 190.8
[M+NH4]+ 383.19902 189.2
[M+K]+ 404.12836 188.1
[M+H-H2O]+ 348.16246 169.8
[M+HCOO]- 410.16340 198.4
[M+CH3COO]- 424.17905 193.6
[M+Na-2H]- 386.13987 187.5
[M]+ 365.16465 180.4
[M]- 365.16575 180.4
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