371128-15-3 (C22H22N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2=CC3=C(N=C4C(=CC=CN4C3=O)C)N(C2=N)CCOC

InChI

InChI=1S/C22H22N4O4S/c1-14-6-8-16(9-7-14)31(28,29)18-13-17-21(25(19(18)23)11-12-30-3)24-20-15(2)5-4-10-26(20)22(17)27/h4-10,13,23H,11-12H2,1-3H3

InChIKey

RHALDMDMBKKXDS-UHFFFAOYSA-N

Compound name

6-imino-7-(2-methoxyethyl)-11-methyl-5-(4-methylphenyl)sulfonyl-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	207.0
[M+Na]+	461.125388	219.2
[M-H]-	437.128894	212.7
[M+NH4]+	456.169993	214.9
[M+K]+	477.099328	211.7
[M+H-H2O]+	421.133430	196.5
[M+HCOO]-	483.134371	220.6
[M+CH3COO]-	497.150021	232.6
[M+Na-2H]-	459.110836	212.6
[M]+	438.13562142	215.2
[M]-	438.13671858	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.143446

207.0

[M+Na]+

461.125388

219.2

[M-H]-

437.128894

212.7

[M+NH4]+

456.169993

214.9

[M+K]+

477.099328

211.7

[M+H-H2O]+

421.133430

196.5

[M+HCOO]-

483.134371

220.6

[M+CH3COO]-

497.150021

232.6

[M+Na-2H]-

459.110836

212.6

[M]+

438.13562142

215.2

[M]-

438.13671858

215.2

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

371128-15-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe