PubChemLite - Pd127439 (C19H18F2N2O4)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)F)N4CC5C(C4)C5CO)F)C(=O)O

InChI

InChI=1S/C19H18F2N2O4/c20-14-3-9-16(23(8-1-2-8)6-12(18(9)25)19(26)27)15(21)17(14)22-4-10-11(5-22)13(10)7-24/h3,6,8,10-11,13,24H,1-2,4-5,7H2,(H,26,27)

InChIKey

FDJGEJUEVVVKAQ-UHFFFAOYSA-N

Compound name

1-cyclopropyl-6,8-difluoro-7-[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-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]+	377.13075	189.0
[M+Na]+	399.11269	199.2
[M-H]-	375.11619	193.1
[M+NH4]+	394.15729	191.0
[M+K]+	415.08663	190.6
[M+H-H2O]+	359.12073	181.9
[M+HCOO]-	421.12167	199.1
[M+CH3COO]-	435.13732	195.5
[M+Na-2H]-	397.09814	184.7
[M]+	376.12292	192.3
[M]-	376.12402	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.13075

189.0

[M+Na]+

399.11269

199.2

[M-H]-

375.11619

193.1

[M+NH4]+

394.15729

191.0

[M+K]+

415.08663

190.6

[M+H-H2O]+

359.12073

181.9

[M+HCOO]-

421.12167

199.1

[M+CH3COO]-

435.13732

195.5

[M+Na-2H]-

397.09814

184.7

[M]+

376.12292

192.3

[M]-

376.12402

192.3

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

Pd127439

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe