PubChemLite - 624724-54-5 (C23H20ClN3O3S2)

Structural Information

Molecular Formula

SMILES

COCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)Cl)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C23H20ClN3O3S2/c1-29-11-10-26-22(28)20(32-23(26)31)13-16-14-27(17-6-4-3-5-7-17)25-21(16)15-8-9-19(30-2)18(24)12-15/h3-9,12-14H,10-11H2,1-2H3/b20-13-

InChIKey

DLTJVDWEYXFMPH-MOSHPQCFSA-N

Compound name

(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-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]+	486.07076	215.0
[M+Na]+	508.05270	226.3
[M-H]-	484.05620	225.4
[M+NH4]+	503.09730	224.7
[M+K]+	524.02664	217.6
[M+H-H2O]+	468.06074	207.6
[M+HCOO]-	530.06168	220.9
[M+CH3COO]-	544.07733	223.8
[M+Na-2H]-	506.03815	206.5
[M]+	485.06293	222.8
[M]-	485.06403	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.07076

215.0

[M+Na]+

508.05270

226.3

[M-H]-

484.05620

225.4

[M+NH4]+

503.09730

224.7

[M+K]+

524.02664

217.6

[M+H-H2O]+

468.06074

207.6

[M+HCOO]-

530.06168

220.9

[M+CH3COO]-

544.07733

223.8

[M+Na-2H]-

506.03815

206.5

[M]+

485.06293

222.8

[M]-

485.06403

222.8

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

624724-54-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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