PubChemLite - 476483-43-9 (C25H28N4OS2)

Structural Information

Molecular Formula

SMILES

CCC1=CC(=C(S1)SCC)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=CN=CC=C4)N)C#N

InChI

InChI=1S/C25H28N4OS2/c1-5-16-10-17(24(32-16)31-6-2)21-18(13-26)23(27)29(15-8-7-9-28-14-15)19-11-25(3,4)12-20(30)22(19)21/h7-10,14,21H,5-6,11-12,27H2,1-4H3

InChIKey

DBCBMPBPJLPINJ-UHFFFAOYSA-N

Compound name

2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile

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]+	465.17772	215.6
[M+Na]+	487.15966	227.3
[M-H]-	463.16316	221.3
[M+NH4]+	482.20426	226.1
[M+K]+	503.13360	216.9
[M+H-H2O]+	447.16770	201.8
[M+HCOO]-	509.16864	219.2
[M+CH3COO]-	523.18429	221.8
[M+Na-2H]-	485.14511	210.7
[M]+	464.16989	213.1
[M]-	464.17099	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.17772

215.6

[M+Na]+

487.15966

227.3

[M-H]-

463.16316

221.3

[M+NH4]+

482.20426

226.1

[M+K]+

503.13360

216.9

[M+H-H2O]+

447.16770

201.8

[M+HCOO]-

509.16864

219.2

[M+CH3COO]-

523.18429

221.8

[M+Na-2H]-

485.14511

210.7

[M]+

464.16989

213.1

[M]-

464.17099

213.1

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

476483-43-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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