PubChemLite - 2-{[(2e)-3-(2,4-dichlorophenyl)-2-propenoyl]amino}-n-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (C24H21Cl2N3O2S)

Structural Information

Molecular Formula

SMILES

C1CCC2=C(C1)C(=C(S2)NC(=O)/C=C/C3=C(C=C(C=C3)Cl)Cl)C(=O)NCC4=CN=CC=C4

InChI

InChI=1S/C24H21Cl2N3O2S/c25-17-9-7-16(19(26)12-17)8-10-21(30)29-24-22(18-5-1-2-6-20(18)32-24)23(31)28-14-15-4-3-11-27-13-15/h3-4,7-13H,1-2,5-6,14H2,(H,28,31)(H,29,30)/b10-8+

InChIKey

ZXAFYYYPWGMDEC-CSKARUKUSA-N

Compound name

2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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]+	486.08043	212.9
[M+Na]+	508.06237	219.0
[M-H]-	484.06587	220.9
[M+NH4]+	503.10697	223.0
[M+K]+	524.03631	210.3
[M+H-H2O]+	468.07041	205.2
[M+HCOO]-	530.07135	218.3
[M+CH3COO]-	544.08700	220.0
[M+Na-2H]-	506.04782	210.1
[M]+	485.07260	216.2
[M]-	485.07370	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.08043

212.9

[M+Na]+

508.06237

219.0

[M-H]-

484.06587

220.9

[M+NH4]+

503.10697

223.0

[M+K]+

524.03631

210.3

[M+H-H2O]+

468.07041

205.2

[M+HCOO]-

530.07135

218.3

[M+CH3COO]-

544.08700

220.0

[M+Na-2H]-

506.04782

210.1

[M]+

485.07260

216.2

[M]-

485.07370

216.2

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

2-{[(2e)-3-(2,4-dichlorophenyl)-2-propenoyl]amino}-n-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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