PubChemLite - Chembl246871 (C20H19N3O6S2)

Structural Information

Molecular Formula

SMILES

CC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)C

InChI

InChI=1S/C20H19N3O6S2/c1-20(2)13-7-5-4-6-12(13)17(24)16(18(20)25)19-21-14-9-8-11(22-30(3,26)27)10-15(14)31(28,29)23-19/h4-10,22,24H,1-3H3,(H,21,23)

InChIKey

RIALLHAYIICXIC-UHFFFAOYSA-N

Compound name

N-[3-(1-hydroxy-4,4-dimethyl-3-oxonaphthalen-2-yl)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

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]+	462.07881	199.1
[M+Na]+	484.06075	208.9
[M-H]-	460.06425	201.3
[M+NH4]+	479.10535	209.5
[M+K]+	500.03469	202.3
[M+H-H2O]+	444.06879	192.4
[M+HCOO]-	506.06973	203.0
[M+CH3COO]-	520.08538	228.1
[M+Na-2H]-	482.04620	207.6
[M]+	461.07098	203.6
[M]-	461.07208	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.07881

199.1

[M+Na]+

484.06075

208.9

[M-H]-

460.06425

201.3

[M+NH4]+

479.10535

209.5

[M+K]+

500.03469

202.3

[M+H-H2O]+

444.06879

192.4

[M+HCOO]-

506.06973

203.0

[M+CH3COO]-

520.08538

228.1

[M+Na-2H]-

482.04620

207.6

[M]+

461.07098

203.6

[M]-

461.07208

203.6

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

Chembl246871

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe