PubChemLite - 81762-01-8 (C24H26FN5O4S)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C3=CC=CC=C3S1(=O)=O)N(N=C2C(=O)NCCCN4CCOCC4)C5=CC(=CC=C5)F

InChI

InChI=1S/C24H26FN5O4S/c1-28-23-21(24(31)26-10-5-11-29-12-14-34-15-13-29)27-30(18-7-4-6-17(25)16-18)22(23)19-8-2-3-9-20(19)35(28,32)33/h2-4,6-9,16H,5,10-15H2,1H3,(H,26,31)

InChIKey

ZUVHVQBNKAUUEW-UHFFFAOYSA-N

Compound name

1-(3-fluorophenyl)-4-methyl-N-(3-morpholin-4-ylpropyl)-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide

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]+	500.17623	215.4
[M+Na]+	522.15817	223.2
[M-H]-	498.16167	220.5
[M+NH4]+	517.20277	221.1
[M+K]+	538.13211	217.4
[M+H-H2O]+	482.16621	203.7
[M+HCOO]-	544.16715	221.5
[M+CH3COO]-	558.18280	221.6
[M+Na-2H]-	520.14362	214.9
[M]+	499.16840	217.1
[M]-	499.16950	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.17623

215.4

[M+Na]+

522.15817

223.2

[M-H]-

498.16167

220.5

[M+NH4]+

517.20277

221.1

[M+K]+

538.13211

217.4

[M+H-H2O]+

482.16621

203.7

[M+HCOO]-

544.16715

221.5

[M+CH3COO]-

558.18280

221.6

[M+Na-2H]-

520.14362

214.9

[M]+

499.16840

217.1

[M]-

499.16950

217.1

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

81762-01-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe