PubChemLite - 371213-23-9 (C21H16ClN3O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=C2C(N(C(=O)C2=O)C3=NN=C(S3)C)C4=CC=C(C=C4)Cl)O

InChI

InChI=1S/C21H16ClN3O3S/c1-11-3-5-14(6-4-11)18(26)16-17(13-7-9-15(22)10-8-13)25(20(28)19(16)27)21-24-23-12(2)29-21/h3-10,17,26H,1-2H3

InChIKey

IPCHJEZGCOSAQO-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-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]+	426.06738	200.8
[M+Na]+	448.04932	211.8
[M-H]-	424.05282	210.5
[M+NH4]+	443.09392	211.5
[M+K]+	464.02326	203.9
[M+H-H2O]+	408.05736	192.8
[M+HCOO]-	470.05830	209.6
[M+CH3COO]-	484.07395	210.4
[M+Na-2H]-	446.03477	192.9
[M]+	425.05955	204.8
[M]-	425.06065	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.06738

200.8

[M+Na]+

448.04932

211.8

[M-H]-

424.05282

210.5

[M+NH4]+

443.09392

211.5

[M+K]+

464.02326

203.9

[M+H-H2O]+

408.05736

192.8

[M+HCOO]-

470.05830

209.6

[M+CH3COO]-

484.07395

210.4

[M+Na-2H]-

446.03477

192.9

[M]+

425.05955

204.8

[M]-

425.06065

204.8

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

371213-23-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe