PubChemLite - Kb-5246 (C18H16FN3O4S)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=C(C=C3C4=C2OCC5=CSC(=C(C3=O)C(=O)O)N54)F

InChI

InChI=1S/C18H16FN3O4S/c1-20-2-4-21(5-3-20)14-11(19)6-10-13-16(14)26-7-9-8-27-17(22(9)13)12(15(10)23)18(24)25/h6,8H,2-5,7H2,1H3,(H,24,25)

InChIKey

CZMUHORENWPRBQ-UHFFFAOYSA-N

Compound name

6-fluoro-5-(4-methylpiperazin-1-yl)-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaene-10-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]+	390.09184	186.9
[M+Na]+	412.07378	197.0
[M-H]-	388.07728	189.5
[M+NH4]+	407.11838	198.5
[M+K]+	428.04772	192.5
[M+H-H2O]+	372.08182	178.3
[M+HCOO]-	434.08276	192.1
[M+CH3COO]-	448.09841	195.7
[M+Na-2H]-	410.05923	187.4
[M]+	389.08401	191.1
[M]-	389.08511	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.09184

186.9

[M+Na]+

412.07378

197.0

[M-H]-

388.07728

189.5

[M+NH4]+

407.11838

198.5

[M+K]+

428.04772

192.5

[M+H-H2O]+

372.08182

178.3

[M+HCOO]-

434.08276

192.1

[M+CH3COO]-

448.09841

195.7

[M+Na-2H]-

410.05923

187.4

[M]+

389.08401

191.1

[M]-

389.08511

191.1

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

Kb-5246

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe