CID 28945688

{3-fluoro-4-[4-(pyrimidin-2-yl)piperazin-1-yl]phenyl}methanol

Structural Information

Molecular Formula
C15H17FN4O
SMILES
C1CN(CCN1C2=C(C=C(C=C2)CO)F)C3=NC=CC=N3
InChI
InChI=1S/C15H17FN4O/c16-13-10-12(11-21)2-3-14(13)19-6-8-20(9-7-19)15-17-4-1-5-18-15/h1-5,10,21H,6-9,11H2
InChIKey
CQQDGQPDMFMKNQ-UHFFFAOYSA-N
Compound name
[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.13864 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.14592 169.3
[M+Na]+ 311.12786 176.0
[M-H]- 287.13136 170.2
[M+NH4]+ 306.17246 178.0
[M+K]+ 327.10180 169.6
[M+H-H2O]+ 271.13590 156.6
[M+HCOO]- 333.13684 182.3
[M+CH3COO]- 347.15249 177.7
[M+Na-2H]- 309.11331 172.8
[M]+ 288.13809 163.3
[M]- 288.13919 163.3
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

No patent data available for this compound.