PubChemLite - 439947-53-2 (C23H21N3O5S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)C3=NN=C(S3)C)C4=CC=C(C=C4)OC)/O

InChI

InChI=1S/C23H21N3O5S/c1-4-31-17-11-7-15(8-12-17)20(27)18-19(14-5-9-16(30-3)10-6-14)26(22(29)21(18)28)23-25-24-13(2)32-23/h5-12,19,27H,4H2,1-3H3/b20-18+

InChIKey

NZPWVRWBXIZLDI-CZIZESTLSA-N

Compound name

(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

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]+	452.12746	207.0
[M+Na]+	474.10940	215.6
[M-H]-	450.11290	216.5
[M+NH4]+	469.15400	215.3
[M+K]+	490.08334	210.0
[M+H-H2O]+	434.11744	198.3
[M+HCOO]-	496.11838	220.1
[M+CH3COO]-	510.13403	227.4
[M+Na-2H]-	472.09485	199.4
[M]+	451.11963	212.2
[M]-	451.12073	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.12746

207.0

[M+Na]+

474.10940

215.6

[M-H]-

450.11290

216.5

[M+NH4]+

469.15400

215.3

[M+K]+

490.08334

210.0

[M+H-H2O]+

434.11744

198.3

[M+HCOO]-

496.11838

220.1

[M+CH3COO]-

510.13403

227.4

[M+Na-2H]-

472.09485

199.4

[M]+

451.11963

212.2

[M]-

451.12073

212.2

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

439947-53-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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