PubChemLite - 330684-98-5 (C22H24Cl3N3O3S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C22H24Cl3N3O3S2/c1-3-31-19(30)16-14-6-4-5-7-15(14)33-18(16)27-21(32)28-20(22(23,24)25)26-17(29)13-10-8-12(2)9-11-13/h8-11,20H,3-7H2,1-2H3,(H,26,29)(H2,27,28,32)

InChIKey

SCVDLZHOQFHHQH-UHFFFAOYSA-N

Compound name

ethyl 2-[[2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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]+	548.03978	218.5
[M+Na]+	570.02172	221.1
[M-H]-	546.02522	223.3
[M+NH4]+	565.06632	227.8
[M+K]+	585.99566	214.8
[M+H-H2O]+	530.02976	215.5
[M+HCOO]-	592.03070	212.3
[M+CH3COO]-	606.04635	244.7
[M+Na-2H]-	568.00717	215.6
[M]+	547.03195	223.1
[M]-	547.03305	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.03978

218.5

[M+Na]+

570.02172

221.1

[M-H]-

546.02522

223.3

[M+NH4]+

565.06632

227.8

[M+K]+

585.99566

214.8

[M+H-H2O]+

530.02976

215.5

[M+HCOO]-

592.03070

212.3

[M+CH3COO]-

606.04635

244.7

[M+Na-2H]-

568.00717

215.6

[M]+

547.03195

223.1

[M]-

547.03305

223.1

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

330684-98-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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