CID 500899

4-[2-(4-fluorophenyl)-5-(1-methylpiperidine-4-yl)-1h-pyrrol-3-yl]pyridine

Structural Information

Molecular Formula
C21H22FN3
SMILES
CN1CCC(CC1)C2=CC(=C(N2)C3=CC=C(C=C3)F)C4=CC=NC=C4
InChI
InChI=1S/C21H22FN3/c1-25-12-8-16(9-13-25)20-14-19(15-6-10-23-11-7-15)21(24-20)17-2-4-18(22)5-3-17/h2-7,10-11,14,16,24H,8-9,12-13H2,1H3
InChIKey
RBWNFHXBUDPAIO-UHFFFAOYSA-N
Compound name
4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

30
Patents

335.17978 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.18706 181.9
[M+Na]+ 358.16900 188.2
[M-H]- 334.17250 187.5
[M+NH4]+ 353.21360 191.8
[M+K]+ 374.14294 179.8
[M+H-H2O]+ 318.17704 169.2
[M+HCOO]- 380.17798 196.2
[M+CH3COO]- 394.19363 190.2
[M+Na-2H]- 356.15445 180.7
[M]+ 335.17923 174.8
[M]- 335.18033 174.8
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

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