PubChemLite - 476483-48-4 (C22H20N4O3S2)

Structural Information

Molecular Formula

SMILES

CCSC1=C(C=CS1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=CC=C4[N+](=O)[O-])N)C#N

InChI

InChI=1S/C22H20N4O3S2/c1-2-30-22-13(10-11-31-22)19-14(12-23)21(24)25(17-8-5-9-18(27)20(17)19)15-6-3-4-7-16(15)26(28)29/h3-4,6-7,10-11,19H,2,5,8-9,24H2,1H3

InChIKey

VBXPUFJFUSBXMM-UHFFFAOYSA-N

Compound name

2-amino-4-(2-ethylsulfanylthiophen-3-yl)-1-(2-nitrophenyl)-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]+	453.10498	217.2
[M+Na]+	475.08692	225.3
[M-H]-	451.09042	223.5
[M+NH4]+	470.13152	225.5
[M+K]+	491.06086	212.3
[M+H-H2O]+	435.09496	206.8
[M+HCOO]-	497.09590	223.0
[M+CH3COO]-	511.11155	234.1
[M+Na-2H]-	473.07237	214.8
[M]+	452.09715	210.1
[M]-	452.09825	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.10498

217.2

[M+Na]+

475.08692

225.3

[M-H]-

451.09042

223.5

[M+NH4]+

470.13152

225.5

[M+K]+

491.06086

212.3

[M+H-H2O]+

435.09496

206.8

[M+HCOO]-

497.09590

223.0

[M+CH3COO]-

511.11155

234.1

[M+Na-2H]-

473.07237

214.8

[M]+

452.09715

210.1

[M]-

452.09825

210.1

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

476483-48-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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