PubChemLite - Et 4-ph-2-((2,2,2-trichloro-1-(1-naphthoylamino)et)amino)-3-thiophenecarboxylate (C26H21Cl3N2O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H21Cl3N2O3S/c1-2-34-24(33)21-20(17-9-4-3-5-10-17)15-35-23(21)31-25(26(27,28)29)30-22(32)19-14-8-12-16-11-6-7-13-18(16)19/h3-15,25,31H,2H2,1H3,(H,30,32)

InChIKey

VYWMYGYZMVLOGY-UHFFFAOYSA-N

Compound name

ethyl 4-phenyl-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]+	547.04118	223.6
[M+Na]+	569.02312	230.3
[M-H]-	545.02662	232.8
[M+NH4]+	564.06772	232.9
[M+K]+	584.99706	223.3
[M+H-H2O]+	529.03116	217.4
[M+HCOO]-	591.03210	226.2
[M+CH3COO]-	605.04775	230.6
[M+Na-2H]-	567.00857	222.9
[M]+	546.03335	232.8
[M]-	546.03445	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.04118

223.6

[M+Na]+

569.02312

230.3

[M-H]-

545.02662

232.8

[M+NH4]+

564.06772

232.9

[M+K]+

584.99706

223.3

[M+H-H2O]+

529.03116

217.4

[M+HCOO]-

591.03210

226.2

[M+CH3COO]-

605.04775

230.6

[M+Na-2H]-

567.00857

222.9

[M]+

546.03335

232.8

[M]-

546.03445

232.8

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

Et 4-ph-2-((2,2,2-trichloro-1-(1-naphthoylamino)et)amino)-3-thiophenecarboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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