CID 3886358

311327-30-7

Structural Information

Molecular Formula

C₂₂H₂₀ClN₃OS

SMILES

CC1(CC2=C(C(C(=C(N2C3=CC=C(C=C3)Cl)N)C#N)C4=CC=CS4)C(=O)C1)C

InChI

InChI=1S/C22H20ClN3OS/c1-22(2)10-16-20(17(27)11-22)19(18-4-3-9-28-18)15(12-24)21(25)26(16)14-7-5-13(23)6-8-14/h3-9,19H,10-11,25H2,1-2H3

InChIKey

PMHRFWBGNWFMPK-UHFFFAOYSA-N

Compound name

2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 409.10156 Da
Monoisotopic Mass: 4.9
XlogP (predicted)

Profile

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]+	410.108836	205.3
[M+Na]+	432.090778	218.8
[M-H]-	408.094284	212.9
[M+NH4]+	427.135383	219.4
[M+K]+	448.064718	207.2
[M+H-H2O]+	392.098820	192.0
[M+HCOO]-	454.099761	211.9
[M+CH3COO]-	468.115411	213.5
[M+Na-2H]-	430.076226	201.9
[M]+	409.10101142	202.0
[M]-	409.10210858	202.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.