PubChemLite - 462069-95-0 (C22H19N3O4S)

Structural Information

Molecular Formula

SMILES

CC1=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/C22H19N3O4S/c1-12-4-6-15(7-5-12)19(26)17-18(14-8-10-16(29-3)11-9-14)25(21(28)20(17)27)22-24-23-13(2)30-22/h4-11,18,26H,1-3H3/b19-17+

InChIKey

ZVFQTRABQLHQNC-HTXNQAPBSA-N

Compound name

(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-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]+	422.11690	200.4
[M+Na]+	444.09884	210.0
[M-H]-	420.10234	210.1
[M+NH4]+	439.14344	210.2
[M+K]+	460.07278	203.8
[M+H-H2O]+	404.10688	192.1
[M+HCOO]-	466.10782	213.7
[M+CH3COO]-	480.12347	209.9
[M+Na-2H]-	442.08429	192.9
[M]+	421.10907	204.0
[M]-	421.11017	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.11690

200.4

[M+Na]+

444.09884

210.0

[M-H]-

420.10234

210.1

[M+NH4]+

439.14344

210.2

[M+K]+

460.07278

203.8

[M+H-H2O]+

404.10688

192.1

[M+HCOO]-

466.10782

213.7

[M+CH3COO]-

480.12347

209.9

[M+Na-2H]-

442.08429

192.9

[M]+

421.10907

204.0

[M]-

421.11017

204.0

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

462069-95-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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