PubChemLite - Pd120316 (C21H25F2N3O3)

Structural Information

Molecular Formula

SMILES

CCNCC1CCN(C1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4(CC4)C)F

InChI

InChI=1S/C21H25F2N3O3/c1-3-24-9-12-4-7-25(10-12)18-15(22)8-13-17(16(18)23)26(21(2)5-6-21)11-14(19(13)27)20(28)29/h8,11-12,24H,3-7,9-10H2,1-2H3,(H,28,29)

InChIKey

IPQMSQPETCRJAK-UHFFFAOYSA-N

Compound name

7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-1-(1-methylcyclopropyl)-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]+	406.19368	192.9
[M+Na]+	428.17562	203.1
[M-H]-	404.17912	197.9
[M+NH4]+	423.22022	200.7
[M+K]+	444.14956	195.6
[M+H-H2O]+	388.18366	183.9
[M+HCOO]-	450.18460	207.1
[M+CH3COO]-	464.20025	227.9
[M+Na-2H]-	426.16107	190.4
[M]+	405.18585	194.3
[M]-	405.18695	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.19368

192.9

[M+Na]+

428.17562

203.1

[M-H]-

404.17912

197.9

[M+NH4]+

423.22022

200.7

[M+K]+

444.14956

195.6

[M+H-H2O]+

388.18366

183.9

[M+HCOO]-

450.18460

207.1

[M+CH3COO]-

464.20025

227.9

[M+Na-2H]-

426.16107

190.4

[M]+

405.18585

194.3

[M]-

405.18695

194.3

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

Pd120316

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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