PubChemLite - Schembl23537410 (C21H16F2N4O4S)

Structural Information

Molecular Formula

SMILES

CN(C1CS(=O)(=O)CC2=C1C3=C(C=C(C=C3)F)C(=O)N2)C(=O)NC4=CC(=C(C=C4)F)C#N

InChI

InChI=1S/C21H16F2N4O4S/c1-27(21(29)25-13-3-5-16(23)11(6-13)8-24)18-10-32(30,31)9-17-19(18)14-4-2-12(22)7-15(14)20(28)26-17/h2-7,18H,9-10H2,1H3,(H,25,29)(H,26,28)

InChIKey

OXKMDNPWCWMWHI-UHFFFAOYSA-N

Compound name

3-(3-cyano-4-fluorophenyl)-1-(8-fluoro-3,3,6-trioxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl)-1-methylurea

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]+	459.09331	209.7
[M+Na]+	481.07525	221.1
[M-H]-	457.07875	212.5
[M+NH4]+	476.11985	219.2
[M+K]+	497.04919	212.5
[M+H-H2O]+	441.08329	193.5
[M+HCOO]-	503.08423	217.6
[M+CH3COO]-	517.09988	215.8
[M+Na-2H]-	479.06070	210.5
[M]+	458.08548	204.5
[M]-	458.08658	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.09331

209.7

[M+Na]+

481.07525

221.1

[M-H]-

457.07875

212.5

[M+NH4]+

476.11985

219.2

[M+K]+

497.04919

212.5

[M+H-H2O]+

441.08329

193.5

[M+HCOO]-

503.08423

217.6

[M+CH3COO]-

517.09988

215.8

[M+Na-2H]-

479.06070

210.5

[M]+

458.08548

204.5

[M]-

458.08658

204.5

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

Schembl23537410

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe