PubChemLite - Nst-628 (C22H18F2N4O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC2=C1C=CC(=C2)OC3=C(C=CC=N3)F)CC4=C(C(=NC=C4)NS(=O)(=O)NC)F

InChI

InChI=1S/C22H18F2N4O5S/c1-12-15-6-5-14(32-21-17(23)4-3-8-27-21)11-18(15)33-22(29)16(12)10-13-7-9-26-20(19(13)24)28-34(30,31)25-2/h3-9,11,25H,10H2,1-2H3,(H,26,28)

InChIKey

YQSZJOABXRROQR-UHFFFAOYSA-N

Compound name

3-[[3-fluoro-2-(methylsulfamoylamino)pyridin-4-yl]methyl]-7-(3-fluoropyridin-2-yl)oxy-4-methylchromen-2-one

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]+	489.10388	214.6
[M+Na]+	511.08582	224.8
[M-H]-	487.08932	221.5
[M+NH4]+	506.13042	218.5
[M+K]+	527.05976	219.1
[M+H-H2O]+	471.09386	201.4
[M+HCOO]-	533.09480	228.0
[M+CH3COO]-	547.11045	242.1
[M+Na-2H]-	509.07127	218.9
[M]+	488.09605	219.7
[M]-	488.09715	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.10388

214.6

[M+Na]+

511.08582

224.8

[M-H]-

487.08932

221.5

[M+NH4]+

506.13042

218.5

[M+K]+

527.05976

219.1

[M+H-H2O]+

471.09386

201.4

[M+HCOO]-

533.09480

228.0

[M+CH3COO]-

547.11045

242.1

[M+Na-2H]-

509.07127

218.9

[M]+

488.09605

219.7

[M]-

488.09715

219.7

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

Nst-628

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe