CID 55294

84761-93-3

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₃S

SMILES

CCOC(=O)C(=O)NC1=NC2=C(S1)C=C(C=C2)C

InChI

InChI=1S/C12H12N2O3S/c1-3-17-11(16)10(15)14-12-13-8-5-4-7(2)6-9(8)18-12/h4-6H,3H2,1-2H3,(H,13,14,15)

InChIKey

FEDKXZRSVIBYDP-UHFFFAOYSA-N

Compound name

ethyl 2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoacetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 0
Patents: 264.05685 Da
Monoisotopic Mass: 2.9
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]+	265.064126	157.4
[M+Na]+	287.046068	167.0
[M-H]-	263.049574	161.7
[M+NH4]+	282.090673	176.3
[M+K]+	303.020008	164.1
[M+H-H2O]+	247.054110	151.1
[M+HCOO]-	309.055051	176.6
[M+CH3COO]-	323.070701	195.2
[M+Na-2H]-	285.031516	159.8
[M]+	264.05630142	163.8
[M]-	264.05739858	163.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.