PubChemLite - 477333-34-9 (C25H17ClN2O4S)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)N=C(S2)N3C(/C(=C(/C4=CC=C(C=C4)Cl)\O)/C(=O)C3=O)C5=CC=CC=C5

InChI

InChI=1S/C25H17ClN2O4S/c1-32-17-11-12-18-19(13-17)33-25(27-18)28-21(14-5-3-2-4-6-14)20(23(30)24(28)31)22(29)15-7-9-16(26)10-8-15/h2-13,21,29H,1H3/b22-20+

InChIKey

KYUYANCDKHEPSQ-LSDHQDQOSA-N

Compound name

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-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]+	477.06703	213.5
[M+Na]+	499.04897	224.6
[M-H]-	475.05247	225.4
[M+NH4]+	494.09357	224.2
[M+K]+	515.02291	216.8
[M+H-H2O]+	459.05701	205.8
[M+HCOO]-	521.05795	223.6
[M+CH3COO]-	535.07360	223.0
[M+Na-2H]-	497.03442	208.0
[M]+	476.05920	220.2
[M]-	476.06030	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.06703

213.5

[M+Na]+

499.04897

224.6

[M-H]-

475.05247

225.4

[M+NH4]+

494.09357

224.2

[M+K]+

515.02291

216.8

[M+H-H2O]+

459.05701

205.8

[M+HCOO]-

521.05795

223.6

[M+CH3COO]-

535.07360

223.0

[M+Na-2H]-

497.03442

208.0

[M]+

476.05920

220.2

[M]-

476.06030

220.2

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

477333-34-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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