CID 39884

Brn 0846370

Structural Information

Molecular Formula
C19H22FN3O2
SMILES
C1CN(CCN1CCC(C(=O)C2=CC=C(C=C2)F)O)C3=CC=CC=N3
InChI
InChI=1S/C19H22FN3O2/c20-16-6-4-15(5-7-16)19(25)17(24)8-10-22-11-13-23(14-12-22)18-3-1-2-9-21-18/h1-7,9,17,24H,8,10-14H2
InChIKey
NZZWBFNPUPCSLD-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-2-hydroxy-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

343.16962 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.17690 182.3
[M+Na]+ 366.15884 185.7
[M-H]- 342.16234 183.8
[M+NH4]+ 361.20344 189.4
[M+K]+ 382.13278 180.0
[M+H-H2O]+ 326.16688 169.7
[M+HCOO]- 388.16782 193.7
[M+CH3COO]- 402.18347 209.5
[M+Na-2H]- 364.14429 182.4
[M]+ 343.16907 176.3
[M]- 343.17017 176.3
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