PubChemLite - 371138-47-5 (C24H22FN3O3S)

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)C

InChI

InChI=1S/C24H22FN3O3S/c1-13-26-27-23(32-13)28-19(14-5-9-16(10-6-14)24(2,3)4)18(21(30)22(28)31)20(29)15-7-11-17(25)12-8-15/h5-12,19,29H,1-4H3/b20-18+

InChIKey

DBQNALWELZAHMI-CZIZESTLSA-N

Compound name

(4E)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-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]+	452.14388	209.3
[M+Na]+	474.12582	218.7
[M-H]-	450.12932	217.7
[M+NH4]+	469.17042	218.2
[M+K]+	490.09976	211.6
[M+H-H2O]+	434.13386	200.6
[M+HCOO]-	496.13480	219.2
[M+CH3COO]-	510.15045	228.2
[M+Na-2H]-	472.11127	201.5
[M]+	451.13605	210.8
[M]-	451.13715	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.14388

209.3

[M+Na]+

474.12582

218.7

[M-H]-

450.12932

217.7

[M+NH4]+

469.17042

218.2

[M+K]+

490.09976

211.6

[M+H-H2O]+

434.13386

200.6

[M+HCOO]-

496.13480

219.2

[M+CH3COO]-

510.15045

228.2

[M+Na-2H]-

472.11127

201.5

[M]+

451.13605

210.8

[M]-

451.13715

210.8

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

371138-47-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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