PubChemLite - Schembl6217930 (C19H19F2N3O4)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)F)N4CC5C(C4)OCCN5)F)C(=O)O

InChI

InChI=1S/C19H19F2N3O4/c20-12-5-10-16(24(9-1-2-9)6-11(18(10)25)19(26)27)15(21)17(12)23-7-13-14(8-23)28-4-3-22-13/h5-6,9,13-14,22H,1-4,7-8H2,(H,26,27)

InChIKey

KJMDWKUAJVIUFV-UHFFFAOYSA-N

Compound name

7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-1-cyclopropyl-6,8-difluoro-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]+	392.14165	193.2
[M+Na]+	414.12359	203.2
[M-H]-	390.12709	196.6
[M+NH4]+	409.16819	197.0
[M+K]+	430.09753	195.5
[M+H-H2O]+	374.13163	182.9
[M+HCOO]-	436.13257	200.3
[M+CH3COO]-	450.14822	200.2
[M+Na-2H]-	412.10904	189.8
[M]+	391.13382	190.9
[M]-	391.13492	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.14165

193.2

[M+Na]+

414.12359

203.2

[M-H]-

390.12709

196.6

[M+NH4]+

409.16819

197.0

[M+K]+

430.09753

195.5

[M+H-H2O]+

374.13163

182.9

[M+HCOO]-

436.13257

200.3

[M+CH3COO]-

450.14822

200.2

[M+Na-2H]-

412.10904

189.8

[M]+

391.13382

190.9

[M]-

391.13492

190.9

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

Schembl6217930

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe