CID 4378399

441782-95-2

Structural Information

Molecular Formula

C₂₄H₂₅N₃OS

SMILES

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

InChI

InChI=1S/C24H25N3OS/c1-14-10-17(15(2)29-14)21-18(13-25)23(26)27(16-8-6-5-7-9-16)19-11-24(3,4)12-20(28)22(19)21/h5-10,21H,11-12,26H2,1-4H3

InChIKey

UNXNLPMRTWRMNT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 403.17184 Da
Monoisotopic Mass: 5.0
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]+	404.179116	205.5
[M+Na]+	426.161058	218.1
[M-H]-	402.164564	213.2
[M+NH4]+	421.205663	219.2
[M+K]+	442.134998	207.6
[M+H-H2O]+	386.169100	191.6
[M+HCOO]-	448.170041	215.5
[M+CH3COO]-	462.185691	213.6
[M+Na-2H]-	424.146506	201.1
[M]+	403.17129142	201.2
[M]-	403.17238858	201.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.