CID 35528

Ethyl 3-benzothiazolinecarboxylate

Structural Information

Molecular Formula

C₁₀H₁₁NO₂S

SMILES

CCOC(=O)N1CSC2=CC=CC=C21

InChI

InChI=1S/C10H11NO2S/c1-2-13-10(12)11-7-14-9-6-4-3-5-8(9)11/h3-6H,2,7H2,1H3

InChIKey

YDSIWJMQLZGKPN-UHFFFAOYSA-N

Compound name

ethyl 2H-1,3-benzothiazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 209.05106 Da
Monoisotopic Mass: 2.4
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]+	210.058336	144.2
[M+Na]+	232.040278	153.0
[M-H]-	208.043784	147.7
[M+NH4]+	227.084883	165.5
[M+K]+	248.014218	150.7
[M+H-H2O]+	192.048320	138.5
[M+HCOO]-	254.049261	161.0
[M+CH3COO]-	268.064911	182.3
[M+Na-2H]-	230.025726	146.6
[M]+	209.05051142	147.4
[M]-	209.05160858	147.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe