PubChemLite - Chembl257566 (C20H22N4O5S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)/C(=C/2\NC3=C(C=C(C=C3)OC)S(=O)(=O)N2)/C(=O)C4=CC=CN41

InChI

InChI=1S/C20H22N4O5S/c1-12(2)8-10-24-20(26)17(18(25)15-5-4-9-23(15)24)19-21-14-7-6-13(29-3)11-16(14)30(27,28)22-19/h4-7,9,11-12,21-22H,8,10H2,1-3H3/b19-17+

InChIKey

KASYNKZIWBYTAT-HTXNQAPBSA-N

Compound name

(3E)-3-(7-methoxy-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]+	431.13838	199.3
[M+Na]+	453.12032	211.1
[M-H]-	429.12382	201.3
[M+NH4]+	448.16492	209.1
[M+K]+	469.09426	203.5
[M+H-H2O]+	413.12836	191.5
[M+HCOO]-	475.12930	207.8
[M+CH3COO]-	489.14495	207.6
[M+Na-2H]-	451.10577	199.4
[M]+	430.13055	204.4
[M]-	430.13165	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.13838

199.3

[M+Na]+

453.12032

211.1

[M-H]-

429.12382

201.3

[M+NH4]+

448.16492

209.1

[M+K]+

469.09426

203.5

[M+H-H2O]+

413.12836

191.5

[M+HCOO]-

475.12930

207.8

[M+CH3COO]-

489.14495

207.6

[M+Na-2H]-

451.10577

199.4

[M]+

430.13055

204.4

[M]-

430.13165

204.4

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

Chembl257566

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe