PubChemLite - 182869-15-4 (C22H20F3N3O4)

Structural Information

Molecular Formula

SMILES

CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F

InChI

InChI=1S/C22H20F3N3O4/c1-11-9-27(6-5-26-11)19-16(25)8-13-18(21(19)32-2)28(10-14(20(13)29)22(30)31)17-4-3-12(23)7-15(17)24/h3-4,7-8,10-11,26H,5-6,9H2,1-2H3,(H,30,31)

InChIKey

SSNNYXUFBAKLEH-UHFFFAOYSA-N

Compound name

1-(2,4-difluorophenyl)-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-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]+	448.14788	208.7
[M+Na]+	470.12982	218.2
[M-H]-	446.13332	209.4
[M+NH4]+	465.17442	213.3
[M+K]+	486.10376	210.2
[M+H-H2O]+	430.13786	194.7
[M+HCOO]-	492.13880	216.1
[M+CH3COO]-	506.15445	231.5
[M+Na-2H]-	468.11527	204.5
[M]+	447.14005	204.3
[M]-	447.14115	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.14788

208.7

[M+Na]+

470.12982

218.2

[M-H]-

446.13332

209.4

[M+NH4]+

465.17442

213.3

[M+K]+

486.10376

210.2

[M+H-H2O]+

430.13786

194.7

[M+HCOO]-

492.13880

216.1

[M+CH3COO]-

506.15445

231.5

[M+Na-2H]-

468.11527

204.5

[M]+

447.14005

204.3

[M]-

447.14115

204.3

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

182869-15-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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