CID 108046

Bmy-14802

Structural Information

Molecular Formula

C₁₈H₂₂F₂N₄O

SMILES

C1CN(CCN1CCCC(C2=CC=C(C=C2)F)O)C3=NC=C(C=N3)F

InChI

InChI=1S/C18H22F2N4O/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/h3-6,12-13,17,25H,1-2,7-11H2

InChIKey

ZXUYYZPJUGQHLQ-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 91
References: 247
Patents: 348.17618 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	349.18346	184.6
[M+Na]+	371.16540	189.7
[M-H]-	347.16890	183.7
[M+NH4]+	366.21000	190.7
[M+K]+	387.13934	182.7
[M+H-H2O]+	331.17344	170.5
[M+HCOO]-	393.17438	194.5
[M+CH3COO]-	407.19003	191.0
[M+Na-2H]-	369.15085	184.9
[M]+	348.17563	178.0
[M]-	348.17673	178.0

Literature stripe

literature stripe

Patent stripe

patents stripe