PubChemLite - 81761-82-2 (C24H27N5O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H27N5O4S/c1-27-23-21(24(30)25-12-7-13-28-14-16-33-17-15-28)26-29(18-8-3-2-4-9-18)22(23)19-10-5-6-11-20(19)34(27,31)32/h2-6,8-11H,7,12-17H2,1H3,(H,25,30)

InChIKey

KOBPHRCGPWYCAB-UHFFFAOYSA-N

Compound name

4-methyl-N-(3-morpholin-4-ylpropyl)-5,5-dioxo-1-phenylpyrazolo[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]+	482.18566	211.4
[M+Na]+	504.16760	218.3
[M-H]-	480.17110	217.5
[M+NH4]+	499.21220	217.6
[M+K]+	520.14154	213.1
[M+H-H2O]+	464.17564	200.4
[M+HCOO]-	526.17658	218.6
[M+CH3COO]-	540.19223	217.9
[M+Na-2H]-	502.15305	212.1
[M]+	481.17783	213.5
[M]-	481.17893	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.18566

211.4

[M+Na]+

504.16760

218.3

[M-H]-

480.17110

217.5

[M+NH4]+

499.21220

217.6

[M+K]+

520.14154

213.1

[M+H-H2O]+

464.17564

200.4

[M+HCOO]-

526.17658

218.6

[M+CH3COO]-

540.19223

217.9

[M+Na-2H]-

502.15305

212.1

[M]+

481.17783

213.5

[M]-

481.17893

213.5

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

81761-82-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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