PubChemLite - 75859-68-6 (C32H28ClN3O2)

Structural Information

Molecular Formula

SMILES

CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=NC4=CC=CC=C4)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C32H28ClN3O2/c1-2-3-23-32(29(24-19-21-25(33)22-20-24)34-26-13-7-4-8-14-26)30(37)35(27-15-9-5-10-16-27)36(31(32)38)28-17-11-6-12-18-28/h4-22H,2-3,23H2,1H3

InChIKey

IXBWGCXZHXBPSI-UHFFFAOYSA-N

Compound name

4-butyl-4-[C-(4-chlorophenyl)-N-phenylcarbonimidoyl]-1,2-diphenylpyrazolidine-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]+	522.19428	231.3
[M+Na]+	544.17622	237.4
[M-H]-	520.17972	244.5
[M+NH4]+	539.22082	237.8
[M+K]+	560.15016	228.2
[M+H-H2O]+	504.18426	216.7
[M+HCOO]-	566.18520	245.8
[M+CH3COO]-	580.20085	238.0
[M+Na-2H]-	542.16167	228.3
[M]+	521.18645	232.8
[M]-	521.18755	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.19428

231.3

[M+Na]+

544.17622

237.4

[M-H]-

520.17972

244.5

[M+NH4]+

539.22082

237.8

[M+K]+

560.15016

228.2

[M+H-H2O]+

504.18426

216.7

[M+HCOO]-

566.18520

245.8

[M+CH3COO]-

580.20085

238.0

[M+Na-2H]-

542.16167

228.3

[M]+

521.18645

232.8

[M]-

521.18755

232.8

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

75859-68-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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