PubChemLite - 1-cyclopropyl-6-fluoro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid (C25H23F4N3O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1N2CCN(CC2)C3=C(C=C4C(=C3C(F)(F)F)N(C=C(C4=O)C(=O)O)C5CC5)F

InChI

InChI=1S/C25H23F4N3O4/c1-36-19-5-3-2-4-18(19)30-8-10-31(11-9-30)22-17(26)12-15-21(20(22)25(27,28)29)32(14-6-7-14)13-16(23(15)33)24(34)35/h2-5,12-14H,6-11H2,1H3,(H,34,35)

InChIKey

HXPQPSHHHCFYRN-UHFFFAOYSA-N

Compound name

1-cyclopropyl-6-fluoro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-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]+	506.16976	222.1
[M+Na]+	528.15170	231.3
[M-H]-	504.15520	225.1
[M+NH4]+	523.19630	220.2
[M+K]+	544.12564	222.4
[M+H-H2O]+	488.15974	207.3
[M+HCOO]-	550.16068	228.2
[M+CH3COO]-	564.17633	242.4
[M+Na-2H]-	526.13715	218.2
[M]+	505.16193	219.3
[M]-	505.16303	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.16976

222.1

[M+Na]+

528.15170

231.3

[M-H]-

504.15520

225.1

[M+NH4]+

523.19630

220.2

[M+K]+

544.12564

222.4

[M+H-H2O]+

488.15974

207.3

[M+HCOO]-

550.16068

228.2

[M+CH3COO]-

564.17633

242.4

[M+Na-2H]-

526.13715

218.2

[M]+

505.16193

219.3

[M]-

505.16303

219.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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