CID 72033

2-emito

Structural Information

Molecular Formula

C₁₃H₁₅N₃O₅S

SMILES

CCOCCOC(=O)C(=O)NC1=NC(=CS1)C2=CC(=NO2)C

InChI

InChI=1S/C13H15N3O5S/c1-3-19-4-5-20-12(18)11(17)15-13-14-9(7-22-13)10-6-8(2)16-21-10/h6-7H,3-5H2,1-2H3,(H,14,15,17)

InChIKey

IKYTUOHXXXPNOG-UHFFFAOYSA-N

Compound name

2-ethoxyethyl 2-[[4-(3-methyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 60
Patents: 325.07324 Da
Monoisotopic Mass: 1.5
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]+	326.080516	172.9
[M+Na]+	348.062458	181.6
[M-H]-	324.065964	179.3
[M+NH4]+	343.107063	187.1
[M+K]+	364.036398	180.9
[M+H-H2O]+	308.070500	165.5
[M+HCOO]-	370.071441	192.6
[M+CH3COO]-	384.087091	203.6
[M+Na-2H]-	346.047906	172.4
[M]+	325.07269142	182.8
[M]-	325.07378858	182.8

Literature stripe

literature stripe

Patent stripe

patents stripe