606959-12-0 (C22H22N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCCOC)S(=O)(=O)C4=CC=CC=C4

InChI

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

InChIKey

VKFHYVVKFJIKNI-UHFFFAOYSA-N

Compound name

5-(benzenesulfonyl)-6-imino-7-(3-methoxypropyl)-11-methyl-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]+	439.143446	206.1
[M+Na]+	461.125388	217.5
[M-H]-	437.128894	211.4
[M+NH4]+	456.169993	213.7
[M+K]+	477.099328	209.9
[M+H-H2O]+	421.133430	195.4
[M+HCOO]-	483.134371	219.8
[M+CH3COO]-	497.150021	231.2
[M+Na-2H]-	459.110836	212.4
[M]+	438.13562142	213.9
[M]-	438.13671858	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.143446

206.1

[M+Na]+

461.125388

217.5

[M-H]-

437.128894

211.4

[M+NH4]+

456.169993

213.7

[M+K]+

477.099328

209.9

[M+H-H2O]+

421.133430

195.4

[M+HCOO]-

483.134371

219.8

[M+CH3COO]-

497.150021

231.2

[M+Na-2H]-

459.110836

212.4

[M]+

438.13562142

213.9

[M]-

438.13671858

213.9

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

606959-12-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe