CID 134822012

Chembl4636323

Structural Information

Molecular Formula

C₁₀H₁₃N₃O₂S

SMILES

C[C@H](C(=O)NC1=NC2=C(S1)CCCC2=O)N

InChI

InChI=1S/C10H13N3O2S/c1-5(11)9(15)13-10-12-8-6(14)3-2-4-7(8)16-10/h5H,2-4,11H2,1H3,(H,12,13,15)/t5-/m1/s1

InChIKey

IOUBCOWUBQDGKF-RXMQYKEDSA-N

Compound name

(2R)-2-amino-N-(4-oxo-6,7-dihydro-5H-1,3-benzothiazol-2-yl)propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 239.07285 Da
Monoisotopic Mass: 0.4
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]+	240.080126	151.1
[M+Na]+	262.062068	157.5
[M-H]-	238.065574	153.6
[M+NH4]+	257.106673	169.9
[M+K]+	278.036008	154.8
[M+H-H2O]+	222.070110	144.9
[M+HCOO]-	284.071051	166.6
[M+CH3COO]-	298.086701	193.9
[M+Na-2H]-	260.047516	151.4
[M]+	239.07230142	149.6
[M]-	239.07339858	149.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.