PubChemLite - Chembl563710 (C19H18ClN3O4S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)SC(=C4)Cl)O

InChI

InChI=1S/C19H18ClN3O4S2/c1-10(2)7-8-23-12-6-4-3-5-11(12)16(24)15(19(23)25)17-21-18-13(9-14(20)28-18)29(26,27)22-17/h3-6,9-10,24H,7-8H2,1-2H3,(H,21,22)

InChIKey

RGCVUWVLDCTLSX-UHFFFAOYSA-N

Compound name

3-(6-chloro-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-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]+	452.05000	194.9
[M+Na]+	474.03194	208.1
[M-H]-	450.03544	198.2
[M+NH4]+	469.07654	206.9
[M+K]+	490.00588	199.7
[M+H-H2O]+	434.03998	190.0
[M+HCOO]-	496.04092	196.7
[M+CH3COO]-	510.05657	204.0
[M+Na-2H]-	472.01739	196.0
[M]+	451.04217	204.0
[M]-	451.04327	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.05000

194.9

[M+Na]+

474.03194

208.1

[M-H]-

450.03544

198.2

[M+NH4]+

469.07654

206.9

[M+K]+

490.00588

199.7

[M+H-H2O]+

434.03998

190.0

[M+HCOO]-

496.04092

196.7

[M+CH3COO]-

510.05657

204.0

[M+Na-2H]-

472.01739

196.0

[M]+

451.04217

204.0

[M]-

451.04327

204.0

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

Chembl563710

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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