PubChemLite - Schembl4066537 (C21H21FN4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=C(C=CC(=C1)F)CNC(=O)C2=C(C3=C(C=CC=N3)C(=N2)N4CCCCS4(=O)=O)O

InChI

InChI=1S/C21H21FN4O6S2/c1-33(29,30)16-11-14(22)7-6-13(16)12-24-21(28)18-19(27)17-15(5-4-8-23-17)20(25-18)26-9-2-3-10-34(26,31)32/h4-8,11,27H,2-3,9-10,12H2,1H3,(H,24,28)

InChIKey

ADFYNTZFPWWXAK-UHFFFAOYSA-N

Compound name

5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide

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]+	509.09593	210.7
[M+Na]+	531.07787	217.8
[M-H]-	507.08137	213.3
[M+NH4]+	526.12247	214.9
[M+K]+	547.05181	211.0
[M+H-H2O]+	491.08591	201.0
[M+HCOO]-	553.08685	213.0
[M+CH3COO]-	567.10250	236.0
[M+Na-2H]-	529.06332	214.5
[M]+	508.08810	211.9
[M]-	508.08920	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.09593

210.7

[M+Na]+

531.07787

217.8

[M-H]-

507.08137

213.3

[M+NH4]+

526.12247

214.9

[M+K]+

547.05181

211.0

[M+H-H2O]+

491.08591

201.0

[M+HCOO]-

553.08685

213.0

[M+CH3COO]-

567.10250

236.0

[M+Na-2H]-

529.06332

214.5

[M]+

508.08810

211.9

[M]-

508.08920

211.9

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

Schembl4066537

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe