PubChemLite - 312266-38-9 (C28H28N4O2S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C2C(=C(N(C3=C2C(=O)CCC3)C4=C(C5=C(S4)CCCCC5)C#N)N)C#N

InChI

InChI=1S/C28H28N4O2S/c1-2-34-18-13-11-17(12-14-18)25-21(16-30)27(31)32(22-8-6-9-23(33)26(22)25)28-20(15-29)19-7-4-3-5-10-24(19)35-28/h11-14,25H,2-10,31H2,1H3

InChIKey

JOEADQQMDLWZPF-UHFFFAOYSA-N

Compound name

2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-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]+	485.20058	221.4
[M+Na]+	507.18252	230.8
[M-H]-	483.18602	227.1
[M+NH4]+	502.22712	227.6
[M+K]+	523.15646	222.1
[M+H-H2O]+	467.19056	206.0
[M+HCOO]-	529.19150	223.8
[M+CH3COO]-	543.20715	223.7
[M+Na-2H]-	505.16797	214.9
[M]+	484.19275	210.9
[M]-	484.19385	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.20058

221.4

[M+Na]+

507.18252

230.8

[M-H]-

483.18602

227.1

[M+NH4]+

502.22712

227.6

[M+K]+

523.15646

222.1

[M+H-H2O]+

467.19056

206.0

[M+HCOO]-

529.19150

223.8

[M+CH3COO]-

543.20715

223.7

[M+Na-2H]-

505.16797

214.9

[M]+

484.19275

210.9

[M]-

484.19385

210.9

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

312266-38-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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