PubChemLite - Chembl323365 (C21H19F4N5O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=C(C=C3C(=C2OC(F)F)N(C=C(C3=O)C(=O)O)CCF)F)C4=NC=CC=N4

InChI

InChI=1S/C21H19F4N5O4/c22-2-5-30-11-13(19(32)33)17(31)12-10-14(23)16(18(15(12)30)34-20(24)25)28-6-8-29(9-7-28)21-26-3-1-4-27-21/h1,3-4,10-11,20H,2,5-9H2,(H,32,33)

InChIKey

MXZSNLYEJQOJOJ-UHFFFAOYSA-N

Compound name

8-(difluoromethoxy)-6-fluoro-1-(2-fluoroethyl)-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)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]+	482.14461	214.1
[M+Na]+	504.12655	222.3
[M-H]-	480.13005	211.6
[M+NH4]+	499.17115	214.4
[M+K]+	520.10049	214.2
[M+H-H2O]+	464.13459	197.4
[M+HCOO]-	526.13553	218.6
[M+CH3COO]-	540.15118	236.9
[M+Na-2H]-	502.11200	210.9
[M]+	481.13678	209.6
[M]-	481.13788	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.14461

214.1

[M+Na]+

504.12655

222.3

[M-H]-

480.13005

211.6

[M+NH4]+

499.17115

214.4

[M+K]+

520.10049

214.2

[M+H-H2O]+

464.13459

197.4

[M+HCOO]-

526.13553

218.6

[M+CH3COO]-

540.15118

236.9

[M+Na-2H]-

502.11200

210.9

[M]+

481.13678

209.6

[M]-

481.13788

209.6

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

Chembl323365

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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