PubChemLite - 441783-16-0 (C24H24ClN3OS2)

Structural Information

Molecular Formula

SMILES

CCC1=CC(=C(S1)SCC)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC(=CC=C4)Cl)N)C#N

InChI

InChI=1S/C24H24ClN3OS2/c1-3-16-12-17(24(31-16)30-4-2)21-18(13-26)23(27)28(15-8-5-7-14(25)11-15)19-9-6-10-20(29)22(19)21/h5,7-8,11-12,21H,3-4,6,9-10,27H2,1-2H3

InChIKey

SKBPDWNNPWXCFA-UHFFFAOYSA-N

Compound name

2-amino-1-(3-chlorophenyl)-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-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]+	470.11220	219.0
[M+Na]+	492.09414	231.2
[M-H]-	468.09764	226.3
[M+NH4]+	487.13874	229.8
[M+K]+	508.06808	220.0
[M+H-H2O]+	452.10218	206.5
[M+HCOO]-	514.10312	220.2
[M+CH3COO]-	528.11877	225.5
[M+Na-2H]-	490.07959	212.6
[M]+	469.10437	217.5
[M]-	469.10547	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.11220

219.0

[M+Na]+

492.09414

231.2

[M-H]-

468.09764

226.3

[M+NH4]+

487.13874

229.8

[M+K]+

508.06808

220.0

[M+H-H2O]+

452.10218

206.5

[M+HCOO]-

514.10312

220.2

[M+CH3COO]-

528.11877

225.5

[M+Na-2H]-

490.07959

212.6

[M]+

469.10437

217.5

[M]-

469.10547

217.5

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

441783-16-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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