PubChemLite - (e)-3-{3-[1-(dimethylamino-ethyl-methyl-oxo-1,2-dihydro-pyridin-4-yl)-methanoyl]-phenyl}-2-thiophen-2-yl-acrylonitrile (C24H23N3O2S)

Structural Information

Molecular Formula

SMILES

CCC1=C(NC(=O)C(=C1C(=O)C2=CC=CC(=C2)/C=C(/C#N)\C3=CC=CS3)N(C)C)C

InChI

InChI=1S/C24H23N3O2S/c1-5-19-15(2)26-24(29)22(27(3)4)21(19)23(28)17-9-6-8-16(12-17)13-18(14-25)20-10-7-11-30-20/h6-13H,5H2,1-4H3,(H,26,29)/b18-13-

InChIKey

HOUYFOBMVPYWLB-AQTBWJFISA-N

Compound name

(Z)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]-2-thiophen-2-ylprop-2-enenitrile

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]+	418.15838	212.6
[M+Na]+	440.14032	221.8
[M-H]-	416.14382	219.5
[M+NH4]+	435.18492	222.1
[M+K]+	456.11426	214.0
[M+H-H2O]+	400.14836	197.0
[M+HCOO]-	462.14930	224.5
[M+CH3COO]-	476.16495	236.5
[M+Na-2H]-	438.12577	206.0
[M]+	417.15055	210.2
[M]-	417.15165	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.15838

212.6

[M+Na]+

440.14032

221.8

[M-H]-

416.14382

219.5

[M+NH4]+

435.18492

222.1

[M+K]+

456.11426

214.0

[M+H-H2O]+

400.14836

197.0

[M+HCOO]-

462.14930

224.5

[M+CH3COO]-

476.16495

236.5

[M+Na-2H]-

438.12577

206.0

[M]+

417.15055

210.2

[M]-

417.15165

210.2

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

(e)-3-{3-[1-(dimethylamino-ethyl-methyl-oxo-1,2-dihydro-pyridin-4-yl)-methanoyl]-phenyl}-2-thiophen-2-yl-acrylonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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