PubChemLite - 106795-36-2 (C21H17F4N3O3)

Structural Information

Molecular Formula

SMILES

CC1CN(CCN1)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/C21H17F4N3O3/c1-10-8-27(5-4-26-10)19-15(24)7-12-18(17(19)25)28(9-13(20(12)29)21(30)31)16-3-2-11(22)6-14(16)23/h2-3,6-7,9-10,26H,4-5,8H2,1H3,(H,30,31)

InChIKey

BOZFMCOZVKUGON-UHFFFAOYSA-N

Compound name

1-(2,4-difluorophenyl)-6,8-difluoro-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]+	436.12788	205.1
[M+Na]+	458.10982	215.4
[M-H]-	434.11332	204.6
[M+NH4]+	453.15442	210.2
[M+K]+	474.08376	206.3
[M+H-H2O]+	418.11786	190.5
[M+HCOO]-	480.11880	211.7
[M+CH3COO]-	494.13445	211.1
[M+Na-2H]-	456.09527	200.6
[M]+	435.12005	197.9
[M]-	435.12115	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.12788

205.1

[M+Na]+

458.10982

215.4

[M-H]-

434.11332

204.6

[M+NH4]+

453.15442

210.2

[M+K]+

474.08376

206.3

[M+H-H2O]+

418.11786

190.5

[M+HCOO]-

480.11880

211.7

[M+CH3COO]-

494.13445

211.1

[M+Na-2H]-

456.09527

200.6

[M]+

435.12005

197.9

[M]-

435.12115

197.9

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

106795-36-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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