PubChemLite - Ethyl 4-(4-methylphenyl)-2-{[2,2,2-trichloro-1-(1-naphthoylamino)ethyl]amino}-3-thiophenecarboxylate (C27H23Cl3N2O3S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)C)NC(C(Cl)(Cl)Cl)NC(=O)C3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C27H23Cl3N2O3S/c1-3-35-25(34)22-21(18-13-11-16(2)12-14-18)15-36-24(22)32-26(27(28,29)30)31-23(33)20-10-6-8-17-7-4-5-9-19(17)20/h4-15,26,32H,3H2,1-2H3,(H,31,33)

InChIKey

OYOWRSSPQYHVFS-UHFFFAOYSA-N

Compound name

ethyl 4-(4-methylphenyl)-2-[[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]amino]thiophene-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]+	561.05678	228.2
[M+Na]+	583.03872	235.2
[M-H]-	559.04222	237.5
[M+NH4]+	578.08332	237.2
[M+K]+	599.01266	228.2
[M+H-H2O]+	543.04676	222.1
[M+HCOO]-	605.04770	230.5
[M+CH3COO]-	619.06335	247.6
[M+Na-2H]-	581.02417	226.4
[M]+	560.04895	238.1
[M]-	560.05005	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.05678

228.2

[M+Na]+

583.03872

235.2

[M-H]-

559.04222

237.5

[M+NH4]+

578.08332

237.2

[M+K]+

599.01266

228.2

[M+H-H2O]+

543.04676

222.1

[M+HCOO]-

605.04770

230.5

[M+CH3COO]-

619.06335

247.6

[M+Na-2H]-

581.02417

226.4

[M]+

560.04895

238.1

[M]-

560.05005

238.1

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

Ethyl 4-(4-methylphenyl)-2-{[2,2,2-trichloro-1-(1-naphthoylamino)ethyl]amino}-3-thiophenecarboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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