3,5-pyrazolidinedione, 4-((3-butoxy-4-hydroxy-5-((phenylthio)methyl)phenyl)methylene)-1-phenyl- (C27H26N2O4S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC(=CC(=C1O)CSC2=CC=CC=C2)/C=C\3/C(=O)NN(C3=O)C4=CC=CC=C4

InChI

InChI=1S/C27H26N2O4S/c1-2-3-14-33-24-17-19(15-20(25(24)30)18-34-22-12-8-5-9-13-22)16-23-26(31)28-29(27(23)32)21-10-6-4-7-11-21/h4-13,15-17,30H,2-3,14,18H2,1H3,(H,28,31)/b23-16-

InChIKey

INEYKTMUQIYJJL-KQWNVCNZSA-N

Compound name

(4Z)-4-[[3-butoxy-4-hydroxy-5-(phenylsulfanylmethyl)phenyl]methylidene]-1-phenylpyrazolidine-3,5-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]+	475.168596	215.9
[M+Na]+	497.150538	222.2
[M-H]-	473.154044	223.3
[M+NH4]+	492.195143	221.7
[M+K]+	513.124478	213.2
[M+H-H2O]+	457.158580	205.6
[M+HCOO]-	519.159521	227.3
[M+CH3COO]-	533.175171	229.9
[M+Na-2H]-	495.135986	210.3
[M]+	474.16077142	217.6
[M]-	474.16186858	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.168596

215.9

[M+Na]+

497.150538

222.2

[M-H]-

473.154044

223.3

[M+NH4]+

492.195143

221.7

[M+K]+

513.124478

213.2

[M+H-H2O]+

457.158580

205.6

[M+HCOO]-

519.159521

227.3

[M+CH3COO]-

533.175171

229.9

[M+Na-2H]-

495.135986

210.3

[M]+

474.16077142

217.6

[M]-

474.16186858

217.6

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

3,5-pyrazolidinedione, 4-((3-butoxy-4-hydroxy-5-((phenylthio)methyl)phenyl)methylene)-1-phenyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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