PubChemLite - Schembl4762100 (C21H22FN5O5S)

Structural Information

Molecular Formula

SMILES

CCS(=O)(=O)N(C)C1=NC(=C(C2=C1C=CC=N2)O)C(=O)NCC3=C(C=C(C=C3)F)C(=O)NC

InChI

InChI=1S/C21H22FN5O5S/c1-4-33(31,32)27(3)19-14-6-5-9-24-16(14)18(28)17(26-19)21(30)25-11-12-7-8-13(22)10-15(12)20(29)23-2/h5-10,28H,4,11H2,1-3H3,(H,23,29)(H,25,30)

InChIKey

SRWFMELLCGDMJK-UHFFFAOYSA-N

Compound name

5-[ethylsulfonyl(methyl)amino]-N-[[4-fluoro-2-(methylcarbamoyl)phenyl]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]+	476.13985	207.9
[M+Na]+	498.12179	213.6
[M-H]-	474.12529	211.6
[M+NH4]+	493.16639	213.2
[M+K]+	514.09573	209.6
[M+H-H2O]+	458.12983	197.3
[M+HCOO]-	520.13077	220.6
[M+CH3COO]-	534.14642	243.4
[M+Na-2H]-	496.10724	210.6
[M]+	475.13202	211.9
[M]-	475.13312	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.13985

207.9

[M+Na]+

498.12179

213.6

[M-H]-

474.12529

211.6

[M+NH4]+

493.16639

213.2

[M+K]+

514.09573

209.6

[M+H-H2O]+

458.12983

197.3

[M+HCOO]-

520.13077

220.6

[M+CH3COO]-

534.14642

243.4

[M+Na-2H]-

496.10724

210.6

[M]+

475.13202

211.9

[M]-

475.13312

211.9

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

Schembl4762100

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe