PubChemLite - 606958-26-3 (C21H19ClN4O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCOC)S(=O)(=O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C21H19ClN4O4S/c1-13-4-3-9-26-19(13)24-20-16(21(26)27)12-17(18(23)25(20)10-11-30-2)31(28,29)15-7-5-14(22)6-8-15/h3-9,12,23H,10-11H2,1-2H3

InChIKey

MSZMRTYVGVQCLN-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)sulfonyl-6-imino-7-(2-methoxyethyl)-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]+	459.08882	207.2
[M+Na]+	481.07076	220.5
[M-H]-	457.07426	213.1
[M+NH4]+	476.11536	215.4
[M+K]+	497.04470	212.4
[M+H-H2O]+	441.07880	197.6
[M+HCOO]-	503.07974	216.8
[M+CH3COO]-	517.09539	216.5
[M+Na-2H]-	479.05621	213.0
[M]+	458.08099	217.5
[M]-	458.08209	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.08882

207.2

[M+Na]+

481.07076

220.5

[M-H]-

457.07426

213.1

[M+NH4]+

476.11536

215.4

[M+K]+

497.04470

212.4

[M+H-H2O]+

441.07880

197.6

[M+HCOO]-

503.07974

216.8

[M+CH3COO]-

517.09539

216.5

[M+Na-2H]-

479.05621

213.0

[M]+

458.08099

217.5

[M]-

458.08209

217.5

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

606958-26-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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