PubChemLite - 3-methyl-n-(2,2,2-trichloro-1-{[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]amino}ethyl)benzamide (C20H19Cl3N4OS2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=C(C3=C(S2)CCCC3)C#N

InChI

InChI=1S/C20H19Cl3N4OS2/c1-11-5-4-6-12(9-11)16(28)25-18(20(21,22)23)27-19(29)26-17-14(10-24)13-7-2-3-8-15(13)30-17/h4-6,9,18H,2-3,7-8H2,1H3,(H,25,28)(H2,26,27,29)

InChIKey

DQSNGYQSAYNTIH-UHFFFAOYSA-N

Compound name

3-methyl-N-[2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]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]+	501.01388	227.0
[M+Na]+	522.99582	234.6
[M-H]-	498.99932	231.6
[M+NH4]+	518.04042	237.3
[M+K]+	538.96976	225.7
[M+H-H2O]+	483.00386	217.7
[M+HCOO]-	545.00480	220.2
[M+CH3COO]-	559.02045	242.9
[M+Na-2H]-	520.98127	223.2
[M]+	500.00605	224.1
[M]-	500.00715	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.01388

227.0

[M+Na]+

522.99582

234.6

[M-H]-

498.99932

231.6

[M+NH4]+

518.04042

237.3

[M+K]+

538.96976

225.7

[M+H-H2O]+

483.00386

217.7

[M+HCOO]-

545.00480

220.2

[M+CH3COO]-

559.02045

242.9

[M+Na-2H]-

520.98127

223.2

[M]+

500.00605

224.1

[M]-

500.00715

224.1

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

3-methyl-n-(2,2,2-trichloro-1-{[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]amino}ethyl)benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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