PubChemLite - 6-fluoro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methyl-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid (C23H21F4N3O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=CC(=C(C(=C21)C(F)(F)F)N3CCN(CC3)C4=CC=CC=C4OC)F)C(=O)O

InChI

InChI=1S/C23H21F4N3O4/c1-28-12-14(22(32)33)21(31)13-11-15(24)20(18(19(13)28)23(25,26)27)30-9-7-29(8-10-30)16-5-3-4-6-17(16)34-2/h3-6,11-12H,7-10H2,1-2H3,(H,32,33)

InChIKey

CQHFTJKNLMQKIE-UHFFFAOYSA-N

Compound name

6-fluoro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methyl-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid

Related CIDs

2D Structure

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]+	480.15410	216.6
[M+Na]+	502.13604	225.6
[M-H]-	478.13954	217.1
[M+NH4]+	497.18064	220.3
[M+K]+	518.10998	218.4
[M+H-H2O]+	462.14408	201.5
[M+HCOO]-	524.14502	222.5
[M+CH3COO]-	538.16067	237.5
[M+Na-2H]-	500.12149	213.6
[M]+	479.14627	212.1
[M]-	479.14737	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.15410

216.6

[M+Na]+

502.13604

225.6

[M-H]-

478.13954

217.1

[M+NH4]+

497.18064

220.3

[M+K]+

518.10998

218.4

[M+H-H2O]+

462.14408

201.5

[M+HCOO]-

524.14502

222.5

[M+CH3COO]-

538.16067

237.5

[M+Na-2H]-

500.12149

213.6

[M]+

479.14627

212.1

[M]-

479.14737

212.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

6-fluoro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methyl-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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