PubChemLite - 2-[4-(4-methoxybenzoylamino)benzoylhydrazone]-3-allyl-4-thiazolidone (C21H20N4O4S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)N/N=C\3/N(C(=O)CS3)CC=C

InChI

InChI=1S/C21H20N4O4S/c1-3-12-25-18(26)13-30-21(25)24-23-20(28)15-4-8-16(9-5-15)22-19(27)14-6-10-17(29-2)11-7-14/h3-11H,1,12-13H2,2H3,(H,22,27)(H,23,28)/b24-21-

InChIKey

QJVKSOKZGJEMJK-FLFQWRMESA-N

Compound name

4-[(4-methoxybenzoyl)amino]-N-[(Z)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzamide

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]+	425.12778	200.1
[M+Na]+	447.10972	204.5
[M-H]-	423.11322	209.6
[M+NH4]+	442.15432	210.1
[M+K]+	463.08366	199.6
[M+H-H2O]+	407.11776	190.2
[M+HCOO]-	469.11870	219.1
[M+CH3COO]-	483.13435	232.4
[M+Na-2H]-	445.09517	198.2
[M]+	424.11995	201.8
[M]-	424.12105	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.12778

200.1

[M+Na]+

447.10972

204.5

[M-H]-

423.11322

209.6

[M+NH4]+

442.15432

210.1

[M+K]+

463.08366

199.6

[M+H-H2O]+

407.11776

190.2

[M+HCOO]-

469.11870

219.1

[M+CH3COO]-

483.13435

232.4

[M+Na-2H]-

445.09517

198.2

[M]+

424.11995

201.8

[M]-

424.12105

201.8

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

2-[4-(4-methoxybenzoylamino)benzoylhydrazone]-3-allyl-4-thiazolidone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe