CID 5122010

441783-43-3

Structural Information

Molecular Formula

C₂₂H₂₀ClN₃OS

SMILES

CC1=CC(=C(S1)C)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=CC=C4Cl)N)C#N

InChI

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

InChIKey

DVVLVZLSZHNJNR-UHFFFAOYSA-N

Compound name

2-amino-1-(2-chlorophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 409.10156 Da
Monoisotopic Mass: 4.8
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	206.4
[M+Na]+	432.090778	219.4
[M-H]-	408.094284	213.9
[M+NH4]+	427.135383	218.8
[M+K]+	448.064718	208.3
[M+H-H2O]+	392.098820	192.9
[M+HCOO]-	454.099761	212.8
[M+CH3COO]-	468.115411	214.3
[M+Na-2H]-	430.076226	200.9
[M]+	409.10101142	203.0
[M]-	409.10210858	203.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.