PubChemLite - Chembl253960 (C19H20N4O4S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)/C(=C/2\NC3=CC=CC=C3S(=O)(=O)N2)/C(=O)C4=CC=CN41

InChI

InChI=1S/C19H20N4O4S/c1-12(2)9-11-23-19(25)16(17(24)14-7-5-10-22(14)23)18-20-13-6-3-4-8-15(13)28(26,27)21-18/h3-8,10,12,20-21H,9,11H2,1-2H3/b18-16+

InChIKey

XXLOIJFWZRTNOJ-FBMGVBCBSA-N

Compound name

(3E)-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-ylidene)-1-(3-methylbutyl)pyrrolo[1,2-b]pyridazine-2,4-dione

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]+	401.12778	192.4
[M+Na]+	423.10972	204.4
[M-H]-	399.11322	194.3
[M+NH4]+	418.15432	203.4
[M+K]+	439.08366	196.1
[M+H-H2O]+	383.11776	184.6
[M+HCOO]-	445.11870	201.3
[M+CH3COO]-	459.13435	201.1
[M+Na-2H]-	421.09517	193.3
[M]+	400.11995	195.5
[M]-	400.12105	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.12778

192.4

[M+Na]+

423.10972

204.4

[M-H]-

399.11322

194.3

[M+NH4]+

418.15432

203.4

[M+K]+

439.08366

196.1

[M+H-H2O]+

383.11776

184.6

[M+HCOO]-

445.11870

201.3

[M+CH3COO]-

459.13435

201.1

[M+Na-2H]-

421.09517

193.3

[M]+

400.11995

195.5

[M]-

400.12105

195.5

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

Chembl253960

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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