PubChemLite - 182869-13-2 (C22H19F4N3O3)

Structural Information

Molecular Formula

SMILES

CNCC1CCN(C1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F

InChI

InChI=1S/C22H19F4N3O3/c1-27-8-11-4-5-28(9-11)20-16(25)7-13-19(18(20)26)29(10-14(21(13)30)22(31)32)17-3-2-12(23)6-15(17)24/h2-3,6-7,10-11,27H,4-5,8-9H2,1H3,(H,31,32)

InChIKey

UIFMSMUUUBZDDX-UHFFFAOYSA-N

Compound name

1-(2,4-difluorophenyl)-6,8-difluoro-7-[3-(methylaminomethyl)pyrrolidin-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]+	450.14354	205.0
[M+Na]+	472.12548	215.2
[M-H]-	448.12898	207.8
[M+NH4]+	467.17008	213.5
[M+K]+	488.09942	207.2
[M+H-H2O]+	432.13352	191.9
[M+HCOO]-	494.13446	217.7
[M+CH3COO]-	508.15011	235.6
[M+Na-2H]-	470.11093	199.6
[M]+	449.13571	201.2
[M]-	449.13681	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.14354

205.0

[M+Na]+

472.12548

215.2

[M-H]-

448.12898

207.8

[M+NH4]+

467.17008

213.5

[M+K]+

488.09942

207.2

[M+H-H2O]+

432.13352

191.9

[M+HCOO]-

494.13446

217.7

[M+CH3COO]-

508.15011

235.6

[M+Na-2H]-

470.11093

199.6

[M]+

449.13571

201.2

[M]-

449.13681

201.2

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

182869-13-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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