PubChemLite - 476483-38-2 (C24H24ClN3OS2)

Structural Information

Molecular Formula

SMILES

CCSC1=C(C=CS1)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=CC=C(C=C4)Cl)N)C#N

InChI

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

InChIKey

WQETWAQDWAJDNY-UHFFFAOYSA-N

Compound name

2-amino-1-(4-chlorophenyl)-4-(2-ethylsulfanylthiophen-3-yl)-7,7-dimethyl-5-oxo-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]+	470.11220	217.9
[M+Na]+	492.09414	231.1
[M-H]-	468.09764	225.4
[M+NH4]+	487.13874	230.5
[M+K]+	508.06808	219.6
[M+H-H2O]+	452.10218	205.9
[M+HCOO]-	514.10312	219.2
[M+CH3COO]-	528.11877	224.9
[M+Na-2H]-	490.07959	213.1
[M]+	469.10437	216.9
[M]-	469.10547	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.11220

217.9

[M+Na]+

492.09414

231.1

[M-H]-

468.09764

225.4

[M+NH4]+

487.13874

230.5

[M+K]+

508.06808

219.6

[M+H-H2O]+

452.10218

205.9

[M+HCOO]-

514.10312

219.2

[M+CH3COO]-

528.11877

224.9

[M+Na-2H]-

490.07959

213.1

[M]+

469.10437

216.9

[M]-

469.10547

216.9

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

476483-38-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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