PubChemLite - 476483-27-9 (C22H20N4O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(S1)SC)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC(=CC=C4)[N+](=O)[O-])N)C#N

InChI

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

InChIKey

CTDXBFYIFIHKHE-UHFFFAOYSA-N

Compound name

2-amino-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(3-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	217.8
[M+Na]+	475.08692	226.5
[M-H]-	451.09042	224.4
[M+NH4]+	470.13152	226.3
[M+K]+	491.06086	213.6
[M+H-H2O]+	435.09496	207.7
[M+HCOO]-	497.09590	223.5
[M+CH3COO]-	511.11155	235.2
[M+Na-2H]-	473.07237	214.8
[M]+	452.09715	211.1
[M]-	452.09825	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.10498

217.8

[M+Na]+

475.08692

226.5

[M-H]-

451.09042

224.4

[M+NH4]+

470.13152

226.3

[M+K]+

491.06086

213.6

[M+H-H2O]+

435.09496

207.7

[M+HCOO]-

497.09590

223.5

[M+CH3COO]-

511.11155

235.2

[M+Na-2H]-

473.07237

214.8

[M]+

452.09715

211.1

[M]-

452.09825

211.1

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

476483-27-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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