CID 20820

4692-94-8

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₂S

SMILES

CC(=O)CC(=O)NC1=NC2=CC=CC=C2S1

InChI

InChI=1S/C11H10N2O2S/c1-7(14)6-10(15)13-11-12-8-4-2-3-5-9(8)16-11/h2-5H,6H2,1H3,(H,12,13,15)

InChIKey

KRVAVIMTIIEASB-UHFFFAOYSA-N

Compound name

N-(1,3-benzothiazol-2-yl)-3-oxobutanamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 23
Patents: 234.0463 Da
Monoisotopic Mass: 2.3
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]+	235.05358	149.5
[M+Na]+	257.03552	158.8
[M-H]-	233.03902	153.5
[M+NH4]+	252.08012	169.2
[M+K]+	273.00946	155.5
[M+H-H2O]+	217.04356	143.2
[M+HCOO]-	279.04450	168.8
[M+CH3COO]-	293.06015	190.2
[M+Na-2H]-	255.02097	152.9
[M]+	234.04575	153.9
[M]-	234.04685	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe