PubChemLite - Chembl401931 (C23H18N4O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(S1)C2=NN(C(=O)C(=C2O)C3=NS(=O)(=O)C4=CC=CC=C4N3)CC5=CC=CC=C5

InChI

InChI=1S/C23H18N4O4S2/c1-14-11-12-17(32-14)20-21(28)19(23(29)27(25-20)13-15-7-3-2-4-8-15)22-24-16-9-5-6-10-18(16)33(30,31)26-22/h2-12,28H,13H2,1H3,(H,24,26)

InChIKey

FNROLTBSCSAOSQ-UHFFFAOYSA-N

Compound name

2-benzyl-4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-5-hydroxy-6-(5-methylthiophen-2-yl)pyridazin-3-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]+	479.08421	208.2
[M+Na]+	501.06615	220.5
[M-H]-	477.06965	215.2
[M+NH4]+	496.11075	214.9
[M+K]+	517.04009	210.8
[M+H-H2O]+	461.07419	199.6
[M+HCOO]-	523.07513	214.8
[M+CH3COO]-	537.09078	216.0
[M+Na-2H]-	499.05160	208.7
[M]+	478.07638	212.0
[M]-	478.07748	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.08421

208.2

[M+Na]+

501.06615

220.5

[M-H]-

477.06965

215.2

[M+NH4]+

496.11075

214.9

[M+K]+

517.04009

210.8

[M+H-H2O]+

461.07419

199.6

[M+HCOO]-

523.07513

214.8

[M+CH3COO]-

537.09078

216.0

[M+Na-2H]-

499.05160

208.7

[M]+

478.07638

212.0

[M]-

478.07748

212.0

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

Chembl401931

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe