CID 453437

135525-68-7

Structural Information

Molecular Formula

C₁₆H₁₇N₃OS

SMILES

CCC1=C(NC(=O)C(=C1)NCC2=NC3=CC=CC=C3S2)C

InChI

InChI=1S/C16H17N3OS/c1-3-11-8-13(16(20)18-10(11)2)17-9-15-19-12-6-4-5-7-14(12)21-15/h4-8,17H,3,9H2,1-2H3,(H,18,20)

InChIKey

YYFIAMJITQWHCZ-UHFFFAOYSA-N

Compound name

3-(1,3-benzothiazol-2-ylmethylamino)-5-ethyl-6-methyl-1H-pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 4
Patents: 299.10922 Da
Monoisotopic Mass: 3.1
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]+	300.11650	167.1
[M+Na]+	322.09844	178.5
[M-H]-	298.10194	172.2
[M+NH4]+	317.14304	183.0
[M+K]+	338.07238	171.2
[M+H-H2O]+	282.10648	159.6
[M+HCOO]-	344.10742	185.3
[M+CH3COO]-	358.12307	179.1
[M+Na-2H]-	320.08389	170.1
[M]+	299.10867	171.3
[M]-	299.10977	171.3

Literature stripe

literature stripe

Patent stripe

patents stripe