PubChemLite - 424801-63-8 (C22H20N4O2S3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC(=O)CSC2=C(C(=NS2)SCC(=O)NC3=CC=C(C=C3)C)C#N

InChI

InChI=1S/C22H20N4O2S3/c1-14-3-7-16(8-4-14)24-19(27)12-29-21-18(11-23)22(31-26-21)30-13-20(28)25-17-9-5-15(2)6-10-17/h3-10H,12-13H2,1-2H3,(H,24,27)(H,25,28)

InChIKey

JFXBLEQTHXPFFE-UHFFFAOYSA-N

Compound name

2-[[4-cyano-3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N-(4-methylphenyl)acetamide

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]+	469.08211	220.6
[M+Na]+	491.06405	229.4
[M-H]-	467.06755	226.6
[M+NH4]+	486.10865	228.5
[M+K]+	507.03799	220.5
[M+H-H2O]+	451.07209	206.3
[M+HCOO]-	513.07303	224.4
[M+CH3COO]-	527.08868	240.5
[M+Na-2H]-	489.04950	217.1
[M]+	468.07428	218.5
[M]-	468.07538	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.08211

220.6

[M+Na]+

491.06405

229.4

[M-H]-

467.06755

226.6

[M+NH4]+

486.10865

228.5

[M+K]+

507.03799

220.5

[M+H-H2O]+

451.07209

206.3

[M+HCOO]-

513.07303

224.4

[M+CH3COO]-

527.08868

240.5

[M+Na-2H]-

489.04950

217.1

[M]+

468.07428

218.5

[M]-

468.07538

218.5

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

424801-63-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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