CID 39508

Brn 1005503

Structural Information

Molecular Formula

C₁₇H₁₅NO₂S

SMILES

CCOC(=O)CC1=CC2=C(C=C1)SC(=N2)C3=CC=CC=C3

InChI

InChI=1S/C17H15NO2S/c1-2-20-16(19)11-12-8-9-15-14(10-12)18-17(21-15)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3

InChIKey

KDOPUKOTJDLFQA-UHFFFAOYSA-N

Compound name

ethyl 2-(2-phenyl-1,3-benzothiazol-5-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 0
Patents: 297.08234 Da
Monoisotopic Mass: 4.4
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]+	298.08962	167.9
[M+Na]+	320.07156	178.0
[M-H]-	296.07506	175.1
[M+NH4]+	315.11616	185.5
[M+K]+	336.04550	172.9
[M+H-H2O]+	280.07960	160.5
[M+HCOO]-	342.08054	186.8
[M+CH3COO]-	356.09619	180.4
[M+Na-2H]-	318.05701	170.4
[M]+	297.08179	174.3
[M]-	297.08289	174.3

Literature stripe

literature stripe

Patent stripe

patents stripe