PubChemLite - 736175-49-8 (C22H21ClN2O4S)

Structural Information

Molecular Formula

SMILES

CN(CCC(C1=CC=C(C=C1)Cl)OC2=CC=C(C=C2)C(=O)C3=NC=CS3)CC(=O)O

InChI

InChI=1S/C22H21ClN2O4S/c1-25(14-20(26)27)12-10-19(15-2-6-17(23)7-3-15)29-18-8-4-16(5-9-18)21(28)22-24-11-13-30-22/h2-9,11,13,19H,10,12,14H2,1H3,(H,26,27)

InChIKey

PFYHOXGTFSSYBE-UHFFFAOYSA-N

Compound name

2-[[3-(4-chlorophenyl)-3-[4-(1,3-thiazole-2-carbonyl)phenoxy]propyl]-methylamino]acetic acid

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]+	445.09834	202.9
[M+Na]+	467.08028	207.7
[M-H]-	443.08378	211.4
[M+NH4]+	462.12488	212.7
[M+K]+	483.05422	202.9
[M+H-H2O]+	427.08832	194.4
[M+HCOO]-	489.08926	214.2
[M+CH3COO]-	503.10491	228.4
[M+Na-2H]-	465.06573	199.4
[M]+	444.09051	210.2
[M]-	444.09161	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.09834

202.9

[M+Na]+

467.08028

207.7

[M-H]-

443.08378

211.4

[M+NH4]+

462.12488

212.7

[M+K]+

483.05422

202.9

[M+H-H2O]+

427.08832

194.4

[M+HCOO]-

489.08926

214.2

[M+CH3COO]-

503.10491

228.4

[M+Na-2H]-

465.06573

199.4

[M]+

444.09051

210.2

[M]-

444.09161

210.2

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

736175-49-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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