PubChemLite - Schembl4497217 (C23H21FIN3O4S)

Structural Information

Molecular Formula

SMILES

C1CCC2C(C1)C(=C(C(=O)N2CC3=CC=C(C=C3)F)C4=NS(=O)(=O)C5=C(N4)C=CC(=C5)I)O

InChI

InChI=1S/C23H21FIN3O4S/c24-14-7-5-13(6-8-14)12-28-18-4-2-1-3-16(18)21(29)20(23(28)30)22-26-17-10-9-15(25)11-19(17)33(31,32)27-22/h5-11,16,18,29H,1-4,12H2,(H,26,27)

InChIKey

MGAXUQSRZPXGIG-UHFFFAOYSA-N

Compound name

1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(7-iodo-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4a,5,6,7,8,8a-hexahydroquinolin-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]+	582.03542	205.6
[M+Na]+	604.01736	206.8
[M-H]-	580.02086	200.9
[M+NH4]+	599.06196	207.8
[M+K]+	619.99130	204.6
[M+H-H2O]+	564.02540	190.5
[M+HCOO]-	626.02634	204.4
[M+CH3COO]-	640.04199	207.4
[M+Na-2H]-	602.00281	195.5
[M]+	581.02759	199.6
[M]-	581.02869	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.03542

205.6

[M+Na]+

604.01736

206.8

[M-H]-

580.02086

200.9

[M+NH4]+

599.06196

207.8

[M+K]+

619.99130

204.6

[M+H-H2O]+

564.02540

190.5

[M+HCOO]-

626.02634

204.4

[M+CH3COO]-

640.04199

207.4

[M+Na-2H]-

602.00281

195.5

[M]+

581.02759

199.6

[M]-

581.02869

199.6

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

Schembl4497217

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe