PubChemLite - 606961-73-3 (C22H22N4O4S)

Structural Information

Molecular Formula

SMILES

CCOCCCN1C2=C(C=C(C1=N)S(=O)(=O)C3=CC=CC=C3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C22H22N4O4S/c1-2-30-14-8-13-26-20(23)18(31(28,29)16-9-4-3-5-10-16)15-17-21(26)24-19-11-6-7-12-25(19)22(17)27/h3-7,9-12,15,23H,2,8,13-14H2,1H3

InChIKey

HUPCUTRXWJQOKO-UHFFFAOYSA-N

Compound name

5-(benzenesulfonyl)-7-(3-ethoxypropyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-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]+	439.14345	205.0
[M+Na]+	461.12539	215.7
[M-H]-	437.12889	209.9
[M+NH4]+	456.16999	212.4
[M+K]+	477.09933	208.0
[M+H-H2O]+	421.13343	194.2
[M+HCOO]-	483.13437	218.8
[M+CH3COO]-	497.15002	229.9
[M+Na-2H]-	459.11084	212.1
[M]+	438.13562	212.4
[M]-	438.13672	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.14345

205.0

[M+Na]+

461.12539

215.7

[M-H]-

437.12889

209.9

[M+NH4]+

456.16999

212.4

[M+K]+

477.09933

208.0

[M+H-H2O]+

421.13343

194.2

[M+HCOO]-

483.13437

218.8

[M+CH3COO]-

497.15002

229.9

[M+Na-2H]-

459.11084

212.1

[M]+

438.13562

212.4

[M]-

438.13672

212.4

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

606961-73-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe