PubChemLite - 2-{[(2e)-3-(4-methoxyphenyl)-2-propenoyl]amino}-n-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (C25H25N3O3S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)/C=C/C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)NCC4=CN=CC=C4

InChI

InChI=1S/C25H25N3O3S/c1-31-19-11-8-17(9-12-19)10-13-22(29)28-25-23(20-6-2-3-7-21(20)32-25)24(30)27-16-18-5-4-14-26-15-18/h4-5,8-15H,2-3,6-7,16H2,1H3,(H,27,30)(H,28,29)/b13-10+

InChIKey

ZKDQUBKHXMXRRH-JLHYYAGUSA-N

Compound name

2-[[(E)-3-(4-methoxyphenyl)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]+	448.16893	206.0
[M+Na]+	470.15087	209.4
[M-H]-	446.15437	214.1
[M+NH4]+	465.19547	215.6
[M+K]+	486.12481	203.1
[M+H-H2O]+	430.15891	196.4
[M+HCOO]-	492.15985	220.6
[M+CH3COO]-	506.17550	232.3
[M+Na-2H]-	468.13632	204.9
[M]+	447.16110	206.5
[M]-	447.16220	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.16893

206.0

[M+Na]+

470.15087

209.4

[M-H]-

446.15437

214.1

[M+NH4]+

465.19547

215.6

[M+K]+

486.12481

203.1

[M+H-H2O]+

430.15891

196.4

[M+HCOO]-

492.15985

220.6

[M+CH3COO]-

506.17550

232.3

[M+Na-2H]-

468.13632

204.9

[M]+

447.16110

206.5

[M]-

447.16220

206.5

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

2-{[(2e)-3-(4-methoxyphenyl)-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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