PubChemLite - 439947-55-4 (C23H20FN3O3S)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(S1)N2C(/C(=C(/C3=CC=C(C=C3)F)\O)/C(=O)C2=O)C4=CC=C(C=C4)C(C)C

InChI

InChI=1S/C23H20FN3O3S/c1-12(2)14-4-6-15(7-5-14)19-18(20(28)16-8-10-17(24)11-9-16)21(29)22(30)27(19)23-26-25-13(3)31-23/h4-12,19,28H,1-3H3/b20-18+

InChIKey

QUSPJVCHYSADCI-CZIZESTLSA-N

Compound name

(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)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]+	438.12822	203.5
[M+Na]+	460.11016	212.6
[M-H]-	436.11366	211.8
[M+NH4]+	455.15476	212.7
[M+K]+	476.08410	205.6
[M+H-H2O]+	420.11820	194.4
[M+HCOO]-	482.11914	214.3
[M+CH3COO]-	496.13479	212.1
[M+Na-2H]-	458.09561	193.9
[M]+	437.12039	204.7
[M]-	437.12149	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.12822

203.5

[M+Na]+

460.11016

212.6

[M-H]-

436.11366

211.8

[M+NH4]+

455.15476

212.7

[M+K]+

476.08410

205.6

[M+H-H2O]+

420.11820

194.4

[M+HCOO]-

482.11914

214.3

[M+CH3COO]-

496.13479

212.1

[M+Na-2H]-

458.09561

193.9

[M]+

437.12039

204.7

[M]-

437.12149

204.7

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

439947-55-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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