CID 1450405

I2 compound

Structural Information

Molecular Formula

C₂₁H₁₉N₃O₃S

SMILES

CC1=CC(=C(C=C1)OC)NC(=O)CSC2=C(C=C3C=C(C=CC3=N2)OC)C#N

InChI

InChI=1S/C21H19N3O3S/c1-13-4-7-19(27-3)18(8-13)23-20(25)12-28-21-15(11-22)9-14-10-16(26-2)5-6-17(14)24-21/h4-10H,12H2,1-3H3,(H,23,25)

InChIKey

FHJPBHBNHDBLPN-UHFFFAOYSA-N

Compound name

2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 393.11472 Da
Monoisotopic Mass: 4.0
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]+	394.121996	198.3
[M+Na]+	416.103938	208.6
[M-H]-	392.107444	203.2
[M+NH4]+	411.148543	208.4
[M+K]+	432.077878	201.8
[M+H-H2O]+	376.111980	182.9
[M+HCOO]-	438.112921	210.8
[M+CH3COO]-	452.128571	232.0
[M+Na-2H]-	414.089386	198.8
[M]+	393.11417142	199.0
[M]-	393.11526858	199.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.