PubChemLite - 371132-69-3 (C22H25NO5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)/C(=C\2/C(N(C(=O)C2=O)CCOC)C3=CC=CS3)/O)OC(C)C

InChI

InChI=1S/C22H25NO5S/c1-13(2)28-16-8-7-15(12-14(16)3)20(24)18-19(17-6-5-11-29-17)23(9-10-27-4)22(26)21(18)25/h5-8,11-13,19,24H,9-10H2,1-4H3/b20-18+

InChIKey

KGRAESWUOUYUQI-CZIZESTLSA-N

Compound name

(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-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]+	416.15264	199.9
[M+Na]+	438.13458	206.7
[M-H]-	414.13808	208.1
[M+NH4]+	433.17918	212.8
[M+K]+	454.10852	202.4
[M+H-H2O]+	398.14262	193.5
[M+HCOO]-	460.14356	213.5
[M+CH3COO]-	474.15921	222.4
[M+Na-2H]-	436.12003	191.0
[M]+	415.14481	205.6
[M]-	415.14591	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.15264

199.9

[M+Na]+

438.13458

206.7

[M-H]-

414.13808

208.1

[M+NH4]+

433.17918

212.8

[M+K]+

454.10852

202.4

[M+H-H2O]+

398.14262

193.5

[M+HCOO]-

460.14356

213.5

[M+CH3COO]-

474.15921

222.4

[M+Na-2H]-

436.12003

191.0

[M]+

415.14481

205.6

[M]-

415.14591

205.6

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

371132-69-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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