PubChemLite - 297146-31-7 (C23H24Cl2N2O4S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(SC(=C1C)C(=O)NC2=CC=CC=C2)NC(=O)C3C(C3(C)C)C=C(Cl)Cl

InChI

InChI=1S/C23H24Cl2N2O4S/c1-5-31-22(30)16-12(2)18(20(29)26-13-9-7-6-8-10-13)32-21(16)27-19(28)17-14(11-15(24)25)23(17,3)4/h6-11,14,17H,5H2,1-4H3,(H,26,29)(H,27,28)

InChIKey

NCSBNXBVEDFAHP-UHFFFAOYSA-N

Compound name

ethyl 2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methyl-5-(phenylcarbamoyl)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]+	495.09065	197.7
[M+Na]+	517.07259	204.9
[M-H]-	493.07609	207.3
[M+NH4]+	512.11719	205.7
[M+K]+	533.04653	198.2
[M+H-H2O]+	477.08063	194.4
[M+HCOO]-	539.08157	205.5
[M+CH3COO]-	553.09722	240.0
[M+Na-2H]-	515.05804	193.1
[M]+	494.08282	208.9
[M]-	494.08392	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.09065

197.7

[M+Na]+

517.07259

204.9

[M-H]-

493.07609

207.3

[M+NH4]+

512.11719

205.7

[M+K]+

533.04653

198.2

[M+H-H2O]+

477.08063

194.4

[M+HCOO]-

539.08157

205.5

[M+CH3COO]-

553.09722

240.0

[M+Na-2H]-

515.05804

193.1

[M]+

494.08282

208.9

[M]-

494.08392

208.9

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

297146-31-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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