CID 131695

Bmy-14786

Structural Information

Molecular Formula
C18H20F2N4O
SMILES
C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=NC=C(C=N3)F
InChI
InChI=1S/C18H20F2N4O/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18/h3-6,12-13H,1-2,7-11H2
InChIKey
SFCGNFIBDYIEJN-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

346.16052 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.16780 183.7
[M+Na]+ 369.14974 189.5
[M-H]- 345.15324 184.1
[M+NH4]+ 364.19434 190.4
[M+K]+ 385.12368 182.7
[M+H-H2O]+ 329.15778 169.2
[M+HCOO]- 391.15872 195.2
[M+CH3COO]- 405.17437 190.7
[M+Na-2H]- 367.13519 184.3
[M]+ 346.15997 178.2
[M]- 346.16107 178.2
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