PubChemLite - 182869-22-3 (C23H22F3N3O4)

Structural Information

Molecular Formula

SMILES

CNCC1CCN(C1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F

InChI

InChI=1S/C23H22F3N3O4/c1-27-9-12-5-6-28(10-12)20-17(26)8-14-19(22(20)33-2)29(11-15(21(14)30)23(31)32)18-4-3-13(24)7-16(18)25/h3-4,7-8,11-12,27H,5-6,9-10H2,1-2H3,(H,31,32)

InChIKey

SZNLVSRGGTUMQY-UHFFFAOYSA-N

Compound name

1-(2,4-difluorophenyl)-6-fluoro-8-methoxy-7-[3-(methylaminomethyl)pyrrolidin-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]+	462.16353	208.8
[M+Na]+	484.14547	218.2
[M-H]-	460.14897	212.8
[M+NH4]+	479.19007	216.7
[M+K]+	500.11941	211.3
[M+H-H2O]+	444.15351	196.3
[M+HCOO]-	506.15445	222.3
[M+CH3COO]-	520.17010	238.2
[M+Na-2H]-	482.13092	203.8
[M]+	461.15570	207.8
[M]-	461.15680	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.16353

208.8

[M+Na]+

484.14547

218.2

[M-H]-

460.14897

212.8

[M+NH4]+

479.19007

216.7

[M+K]+

500.11941

211.3

[M+H-H2O]+

444.15351

196.3

[M+HCOO]-

506.15445

222.3

[M+CH3COO]-

520.17010

238.2

[M+Na-2H]-

482.13092

203.8

[M]+

461.15570

207.8

[M]-

461.15680

207.8

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

182869-22-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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