PubChemLite - Chembl550250 (C19H21N5O4S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=C(C=NN2C)C(=C(C1=O)C3=NS(=O)(=O)C4=CC=CC=C4N3)O

InChI

InChI=1S/C19H21N5O4S/c1-11(2)8-9-24-18-12(10-20-23(18)3)16(25)15(19(24)26)17-21-13-6-4-5-7-14(13)29(27,28)22-17/h4-7,10-11,25H,8-9H2,1-3H3,(H,21,22)

InChIKey

BVXSSUWSPSIZKA-UHFFFAOYSA-N

Compound name

5-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-methyl-7-(3-methylbutyl)pyrazolo[3,4-b]pyridin-6-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]+	416.13872	196.9
[M+Na]+	438.12066	210.0
[M-H]-	414.12416	198.4
[M+NH4]+	433.16526	206.3
[M+K]+	454.09460	202.5
[M+H-H2O]+	398.12870	188.8
[M+HCOO]-	460.12964	205.5
[M+CH3COO]-	474.14529	205.6
[M+Na-2H]-	436.10611	198.0
[M]+	415.13089	203.6
[M]-	415.13199	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.13872

196.9

[M+Na]+

438.12066

210.0

[M-H]-

414.12416

198.4

[M+NH4]+

433.16526

206.3

[M+K]+

454.09460

202.5

[M+H-H2O]+

398.12870

188.8

[M+HCOO]-

460.12964

205.5

[M+CH3COO]-

474.14529

205.6

[M+Na-2H]-

436.10611

198.0

[M]+

415.13089

203.6

[M]-

415.13199

203.6

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

Chembl550250

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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