PubChemLite - 81761-94-6 (C24H26ClN5O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H26ClN5O4S/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

XHWHTMRZYOHCSN-UHFFFAOYSA-N

Compound name

1-(3-chlorophenyl)-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]+	516.14668	217.5
[M+Na]+	538.12862	225.6
[M-H]-	514.13212	223.8
[M+NH4]+	533.17322	223.5
[M+K]+	554.10256	219.7
[M+H-H2O]+	498.13666	207.0
[M+HCOO]-	560.13760	220.1
[M+CH3COO]-	574.15325	223.8
[M+Na-2H]-	536.11407	217.1
[M]+	515.13885	222.1
[M]-	515.13995	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.14668

217.5

[M+Na]+

538.12862

225.6

[M-H]-

514.13212

223.8

[M+NH4]+

533.17322

223.5

[M+K]+

554.10256

219.7

[M+H-H2O]+

498.13666

207.0

[M+HCOO]-

560.13760

220.1

[M+CH3COO]-

574.15325

223.8

[M+Na-2H]-

536.11407

217.1

[M]+

515.13885

222.1

[M]-

515.13995

222.1

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

81761-94-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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