CID 362273

Nsc625884

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₄S

SMILES

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

InChI

InChI=1S/C12H12N2O4S/c1-3-18-11(16)10(15)14-12-13-8-5-4-7(17-2)6-9(8)19-12/h4-6H,3H2,1-2H3,(H,13,14,15)

InChIKey

SMTXEVLYROUGMC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 280.0518 Da
Monoisotopic Mass: 2.5
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]+	281.05908	160.3
[M+Na]+	303.04102	169.6
[M-H]-	279.04452	164.5
[M+NH4]+	298.08562	178.4
[M+K]+	319.01496	167.3
[M+H-H2O]+	263.04906	153.8
[M+HCOO]-	325.05000	179.7
[M+CH3COO]-	339.06565	197.3
[M+Na-2H]-	301.02647	162.9
[M]+	280.05125	168.1
[M]-	280.05235	168.1

Literature stripe

literature stripe

Patent stripe

patents stripe