PubChemLite - 107788-23-8 (C25H21ClN2O4S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC(=CC(=C1O)CSC2=CC=C(C=C2)Cl)/C=C\3/C(=O)NN(C3=O)C4=CC=CC=C4

InChI

InChI=1S/C25H21ClN2O4S/c1-2-32-22-14-16(12-17(23(22)29)15-33-20-10-8-18(26)9-11-20)13-21-24(30)27-28(25(21)31)19-6-4-3-5-7-19/h3-14,29H,2,15H2,1H3,(H,27,30)/b21-13-

InChIKey

BFQRRBJMUWTBMJ-BKUYFWCQSA-N

Compound name

(4Z)-4-[[3-[(4-chlorophenyl)sulfanylmethyl]-5-ethoxy-4-hydroxyphenyl]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]+	481.09834	214.3
[M+Na]+	503.08028	223.0
[M-H]-	479.08378	222.5
[M+NH4]+	498.12488	221.2
[M+K]+	519.05422	213.4
[M+H-H2O]+	463.08832	205.1
[M+HCOO]-	525.08926	221.8
[M+CH3COO]-	539.10491	221.8
[M+Na-2H]-	501.06573	208.5
[M]+	480.09051	218.1
[M]-	480.09161	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.09834

214.3

[M+Na]+

503.08028

223.0

[M-H]-

479.08378

222.5

[M+NH4]+

498.12488

221.2

[M+K]+

519.05422

213.4

[M+H-H2O]+

463.08832

205.1

[M+HCOO]-

525.08926

221.8

[M+CH3COO]-

539.10491

221.8

[M+Na-2H]-

501.06573

208.5

[M]+

480.09051

218.1

[M]-

480.09161

218.1

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

107788-23-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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