CID 359796

Benzothiazol-2-yl-acetic acid ethyl ester

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: 146
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	146.3
[M+Na]+	244.04028	156.7
[M-H]-	220.04378	150.4
[M+NH4]+	239.08488	167.2
[M+K]+	260.01422	153.6
[M+H-H2O]+	204.04832	140.3
[M+HCOO]-	266.04926	165.6
[M+CH3COO]-	280.06491	185.4
[M+Na-2H]-	242.02573	150.1
[M]+	221.05051	152.8
[M]-	221.05161	152.8

Literature stripe

literature stripe

Patent stripe

patents stripe