PubChemLite - Schembl4749264 (C20H20ClFN4O5S)

Structural Information

Molecular Formula

SMILES

CN1CCN2C3=C(C(=C2C1=O)O)C(=O)N(C=C3N(C)S(=O)(=O)C)CC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C20H20ClFN4O5S/c1-23-6-7-26-16-14(24(2)32(3,30)31)10-25(9-11-4-5-13(22)12(21)8-11)19(28)15(16)18(27)17(26)20(23)29/h4-5,8,10,27H,6-7,9H2,1-3H3

InChIKey

RWOIHCXRILEUAX-UHFFFAOYSA-N

Compound name

N-[5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11-methyl-6,10-dioxo-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,8-trien-3-yl]-N-methylmethanesulfonamide

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]+	483.08998	210.2
[M+Na]+	505.07192	222.8
[M-H]-	481.07542	215.4
[M+NH4]+	500.11652	219.6
[M+K]+	521.04586	216.7
[M+H-H2O]+	465.07996	202.3
[M+HCOO]-	527.08090	216.4
[M+CH3COO]-	541.09655	238.9
[M+Na-2H]-	503.05737	209.8
[M]+	482.08215	219.5
[M]-	482.08325	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.08998

210.2

[M+Na]+

505.07192

222.8

[M-H]-

481.07542

215.4

[M+NH4]+

500.11652

219.6

[M+K]+

521.04586

216.7

[M+H-H2O]+

465.07996

202.3

[M+HCOO]-

527.08090

216.4

[M+CH3COO]-

541.09655

238.9

[M+Na-2H]-

503.05737

209.8

[M]+

482.08215

219.5

[M]-

482.08325

219.5

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

Schembl4749264

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe