CID 118796524

5-fluoro npb-22

Structural Information

Molecular Formula

C₂₂H₂₀FN₃O₂

SMILES

C1=CC=C2C(=C1)C(=NN2CCCCCF)C(=O)OC3=CC=CC4=C3N=CC=C4

InChI

InChI=1S/C22H20FN3O2/c23-13-4-1-5-15-26-18-11-3-2-10-17(18)21(25-26)22(27)28-19-12-6-8-16-9-7-14-24-20(16)19/h2-3,6-12,14H,1,4-5,13,15H2

InChIKey

DZNDVBLSHUYZLI-UHFFFAOYSA-N

Compound name

quinolin-8-yl 1-(5-fluoropentyl)indazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 377.15396 Da
Monoisotopic Mass: 4.9
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]+	378.161236	191.2
[M+Na]+	400.143178	200.2
[M-H]-	376.146684	194.4
[M+NH4]+	395.187783	202.4
[M+K]+	416.117118	192.9
[M+H-H2O]+	360.151220	179.0
[M+HCOO]-	422.152161	208.6
[M+CH3COO]-	436.167811	200.4
[M+Na-2H]-	398.128626	194.8
[M]+	377.15341142	195.3
[M]-	377.15450858	195.3

Literature stripe

literature stripe

Patent stripe

patents stripe