PubChemLite - 302821-24-5 (C21H23Cl3N2O3S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(C(Cl)(Cl)Cl)NC(=O)CC3=CC=CC=C3

InChI

InChI=1S/C21H23Cl3N2O3S/c1-2-29-19(28)17-14-10-6-7-11-15(14)30-18(17)26-20(21(22,23)24)25-16(27)12-13-8-4-3-5-9-13/h3-5,8-9,20,26H,2,6-7,10-12H2,1H3,(H,25,27)

InChIKey

ZRQBFUPGNQWFPD-UHFFFAOYSA-N

Compound name

ethyl 2-[[2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]amino]-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]+	489.05678	210.1
[M+Na]+	511.03872	214.0
[M-H]-	487.04222	215.3
[M+NH4]+	506.08332	221.7
[M+K]+	527.01266	207.9
[M+H-H2O]+	471.04676	205.7
[M+HCOO]-	533.04770	209.0
[M+CH3COO]-	547.06335	233.6
[M+Na-2H]-	509.02417	207.5
[M]+	488.04895	215.0
[M]-	488.05005	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.05678

210.1

[M+Na]+

511.03872

214.0

[M-H]-

487.04222

215.3

[M+NH4]+

506.08332

221.7

[M+K]+

527.01266

207.9

[M+H-H2O]+

471.04676

205.7

[M+HCOO]-

533.04770

209.0

[M+CH3COO]-

547.06335

233.6

[M+Na-2H]-

509.02417

207.5

[M]+

488.04895

215.0

[M]-

488.05005

215.0

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

302821-24-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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