CID 24208937

853313-80-1

Structural Information

Molecular Formula

C₁₉H₂₁FN₂O₃

SMILES

CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=C(C=NC=C3)F)C(=O)OC

InChI

InChI=1S/C19H21FN2O3/c1-10-15(18(24)25-4)16(11-5-6-21-9-12(11)20)17-13(22-10)7-19(2,3)8-14(17)23/h5-6,9,16,22H,7-8H2,1-4H3

InChIKey

KTOOEGIFGWWUON-UHFFFAOYSA-N

Compound name

methyl 4-(3-fluoro-4-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 344.15363 Da
Monoisotopic Mass: 2.3
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]+	345.160906	181.7
[M+Na]+	367.142848	190.6
[M-H]-	343.146354	184.2
[M+NH4]+	362.187453	195.1
[M+K]+	383.116788	185.4
[M+H-H2O]+	327.150890	172.1
[M+HCOO]-	389.151831	194.3
[M+CH3COO]-	403.167481	213.0
[M+Na-2H]-	365.128296	182.0
[M]+	344.15308142	180.0
[M]-	344.15417858	180.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.