CID 54697703

Oprea1_041010

Structural Information

Molecular Formula

C₁₈H₁₉N₃O₃S

SMILES

CCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NC=C(S3)C)O

InChI

InChI=1S/C18H19N3O3S/c1-3-4-9-21-13-8-6-5-7-12(13)15(22)14(17(21)24)16(23)20-18-19-10-11(2)25-18/h5-8,10,22H,3-4,9H2,1-2H3,(H,19,20,23)

InChIKey

UXDADHALJJIHDJ-UHFFFAOYSA-N

Compound name

1-butyl-4-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)-2-oxoquinoline-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 357.11472 Da
Monoisotopic Mass: 3.5
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]+	358.121996	182.8
[M+Na]+	380.103938	193.3
[M-H]-	356.107444	187.9
[M+NH4]+	375.148543	196.1
[M+K]+	396.077878	187.0
[M+H-H2O]+	340.111980	174.9
[M+HCOO]-	402.112921	199.6
[M+CH3COO]-	416.128571	213.6
[M+Na-2H]-	378.089386	183.3
[M]+	357.11417142	189.3
[M]-	357.11526858	189.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.