CID 46370

24044-88-0

Structural Information

Molecular Formula

C₁₁H₁₁NO₂S₂

SMILES

CCOC(=O)CSC1=NC2=CC=CC=C2S1

InChI

InChI=1S/C11H11NO2S2/c1-2-14-10(13)7-15-11-12-8-5-3-4-6-9(8)16-11/h3-6H,2,7H2,1H3

InChIKey

OOZLAJJSFPATME-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 20
Patents: 253.02312 Da
Monoisotopic Mass: 3.4
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]+	254.03040	152.4
[M+Na]+	276.01234	164.4
[M+NH4]+	271.05694	161.4
[M+K]+	291.98628	155.5
[M-H]-	252.01584	154.3
[M+Na-2H]-	273.99779	157.1
[M]+	253.02257	155.6
[M]-	253.02367	155.6

Literature stripe

literature stripe

Patent stripe

patents stripe