PubChemLite - 182869-30-3 (C21H19F3N4O3)

Structural Information

Molecular Formula

SMILES

CNCC1CCN(C1)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/c1-25-8-11-4-5-27(9-11)20-16(24)7-13-18(29)14(21(30)31)10-28(19(13)26-20)17-3-2-12(22)6-15(17)23/h2-3,6-7,10-11,25H,4-5,8-9H2,1H3,(H,30,31)

InChIKey

DCRUHAVXSMKCRG-UHFFFAOYSA-N

Compound name

1-(2,4-difluorophenyl)-6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-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	201.6
[M+Na]+	455.13015	211.2
[M-H]-	431.13365	204.3
[M+NH4]+	450.17475	209.1
[M+K]+	471.10409	203.5
[M+H-H2O]+	415.13819	188.5
[M+HCOO]-	477.13913	214.4
[M+CH3COO]-	491.15478	231.5
[M+Na-2H]-	453.11560	198.0
[M]+	432.14038	198.6
[M]-	432.14148	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.14821

201.6

[M+Na]+

455.13015

211.2

[M-H]-

431.13365

204.3

[M+NH4]+

450.17475

209.1

[M+K]+

471.10409

203.5

[M+H-H2O]+

415.13819

188.5

[M+HCOO]-

477.13913

214.4

[M+CH3COO]-

491.15478

231.5

[M+Na-2H]-

453.11560

198.0

[M]+

432.14038

198.6

[M]-

432.14148

198.6

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

182869-30-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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