PubChemLite - Pd161147 (C21H19F3N4O3)

Structural Information

Molecular Formula

SMILES

CCC1CN(CCN1)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F

InChI

InChI=1S/C21H19F3N4O3/c1-2-12-9-27(6-5-25-12)20-16(24)8-13-18(29)14(21(30)31)10-28(19(13)26-20)17-4-3-11(22)7-15(17)23/h3-4,7-8,10,12,25H,2,5-6,9H2,1H3,(H,30,31)

InChIKey

DMOIRCGNHKIPDI-UHFFFAOYSA-N

Compound name

1-(2,4-difluorophenyl)-7-(3-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-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]+	433.14821	206.4
[M+Na]+	455.13015	215.7
[M-H]-	431.13365	205.5
[M+NH4]+	450.17475	210.0
[M+K]+	471.10409	206.5
[M+H-H2O]+	415.13819	191.8
[M+HCOO]-	477.13913	212.7
[M+CH3COO]-	491.15478	211.9
[M+Na-2H]-	453.11560	203.2
[M]+	432.14038	200.3
[M]-	432.14148	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.14821

206.4

[M+Na]+

455.13015

215.7

[M-H]-

431.13365

205.5

[M+NH4]+

450.17475

210.0

[M+K]+

471.10409

206.5

[M+H-H2O]+

415.13819

191.8

[M+HCOO]-

477.13913

212.7

[M+CH3COO]-

491.15478

211.9

[M+Na-2H]-

453.11560

203.2

[M]+

432.14038

200.3

[M]-

432.14148

200.3

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

Pd161147

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe