CID 359796

29182-42-1

Structural Information

Molecular Formula

C₁₁H₁₁NO₂S

SMILES

CCOC(=O)CC1=NC2=CC=CC=C2S1

InChI

InChI=1S/C11H11NO2S/c1-2-14-11(13)7-10-12-8-5-3-4-6-9(8)15-10/h3-6H,2,7H2,1H3

InChIKey

VYMJUZXFYAREJY-UHFFFAOYSA-N

Compound name

ethyl 2-(1,3-benzothiazol-2-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 137
Patents: 221.05106 Da
Monoisotopic Mass: 2.6
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]+	222.05834	146.5
[M+Na]+	244.04028	159.3
[M+NH4]+	239.08488	155.4
[M+K]+	260.01422	152.3
[M-H]-	220.04378	148.2
[M+Na-2H]-	242.02573	152.3
[M]+	221.05051	149.3
[M]-	221.05161	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe