PubChemLite - 442149-91-9 (C24H21N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(S1)N2C(C(=C(C3=CC=C(C=C3)OC)O)C(=O)C2=O)C4=CC=C(C=C4)OCC=C

InChI

InChI=1S/C24H21N3O5S/c1-4-13-32-18-11-5-15(6-12-18)20-19(21(28)16-7-9-17(31-3)10-8-16)22(29)23(30)27(20)24-26-25-14(2)33-24/h4-12,20,28H,1,13H2,2-3H3

InChIKey

YYRLSNGLFJFENH-UHFFFAOYSA-N

Compound name

4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-prop-2-enoxyphenyl)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]+	464.12746	210.7
[M+Na]+	486.10940	219.1
[M-H]-	462.11290	220.1
[M+NH4]+	481.15400	218.5
[M+K]+	502.08334	212.8
[M+H-H2O]+	446.11744	202.0
[M+HCOO]-	508.11838	223.7
[M+CH3COO]-	522.13403	229.6
[M+Na-2H]-	484.09485	202.7
[M]+	463.11963	215.5
[M]-	463.12073	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.12746

210.7

[M+Na]+

486.10940

219.1

[M-H]-

462.11290

220.1

[M+NH4]+

481.15400

218.5

[M+K]+

502.08334

212.8

[M+H-H2O]+

446.11744

202.0

[M+HCOO]-

508.11838

223.7

[M+CH3COO]-

522.13403

229.6

[M+Na-2H]-

484.09485

202.7

[M]+

463.11963

215.5

[M]-

463.12073

215.5

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

442149-91-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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