PubChemLite - Chembl498308 (C24H19N3O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H19N3O4S2/c1-15-11-12-19(32-15)22-23(28)21(24(29)27(26-22)13-16-7-3-2-4-8-16)18-14-33(30,31)20-10-6-5-9-17(20)25-18/h2-12,14,25,28H,13H2,1H3

InChIKey

HFCBLGLYMIRSDK-UHFFFAOYSA-N

Compound name

2-benzyl-4-(1,1-dioxo-4H-1lambda6,4-benzothiazin-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]+	478.08898	208.9
[M+Na]+	500.07092	220.7
[M-H]-	476.07442	217.0
[M+NH4]+	495.11552	217.0
[M+K]+	516.04486	211.2
[M+H-H2O]+	460.07896	200.5
[M+HCOO]-	522.07990	216.3
[M+CH3COO]-	536.09555	217.0
[M+Na-2H]-	498.05637	209.1
[M]+	477.08115	212.6
[M]-	477.08225	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.08898

208.9

[M+Na]+

500.07092

220.7

[M-H]-

476.07442

217.0

[M+NH4]+

495.11552

217.0

[M+K]+

516.04486

211.2

[M+H-H2O]+

460.07896

200.5

[M+HCOO]-

522.07990

216.3

[M+CH3COO]-

536.09555

217.0

[M+Na-2H]-

498.05637

209.1

[M]+

477.08115

212.6

[M]-

477.08225

212.6

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

Chembl498308

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe